1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H56ClN3O10 — CID 163995181

IUPAC1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccccc1CC(C)N(C)C(=O)OC(C)Cl.COc1ccccc1CC(C)N(C)C(=O)OC(C)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O7.C14H20ClNO3/c1-16(15-18-11-8-9-12-19(18)29-7)25(6)22(28)31-17(2)30-20(26)13-10-14-24-21(27)32-23(3,4)5;1-10(16(3)14(17)19-11(2)15)9-12-7-5-6-8-13(12)18-4/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H,24,27);5-8,10-11H,9H2,1-4H3
InChIKeyUEBIKVALLHIZKW-UHFFFAOYSA-N
MW738.32 g/mol
LogP7.17
Rot. Bonds15

About 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 163995181) has the molecular formula C37H56ClN3O10 and a molecular weight of 738.32 g/mol. Its IUPAC name is 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID163995181
Molecular FormulaC37H56ClN3O10
Molecular Weight738.32 g/mol
Exact Mass737.37
IUPAC Name1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1ccccc1CC(C)N(C)C(=O)OC(C)Cl.COc1ccccc1CC(C)N(C)C(=O)OC(C)OC(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O7.C14H20ClNO3/c1-16(15-18-11-8-9-12-19(18)29-7)25(6)22(28)31-17(2)30-20(26)13-10-14-24-21(27)32-23(3,4)5;1-10(16(3)14(17)19-11(2)15)9-12-7-5-6-8-13(12)18-4/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H,24,27);5-8,10-11H,9H2,1-4H3
InChIKeyUEBIKVALLHIZKW-UHFFFAOYSA-N
XLogP7.17
TPSA142.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.32
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
2-chloro-N-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]propanamide
CID 65488311
1-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-propylurea
CID 115660984
3-ethyl-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
CID 71994436
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947532
2-methoxy-N-[1-(2-methoxyphenyl)propan-2-yl]-N,2-dimethylpropanamide
CID 103029189
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
CID 11094031
methyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-oxoacetate
CID 112617368

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 163995181) is 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccccc1CC(C)N(C)C(=O)OC(C)Cl.COc1ccccc1CC(C)N(C)C(=O)OC(C)OC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is UEBIKVALLHIZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7.C14H20ClNO3/c1-16(15-18-11-8-9-12-19(18)29-7)25(6)22(28)31-17(2)30-20(26)13-10-14-24-21(27)32-23(3,4)5;1-10(16(3)14(17)19-11(2)15)9-12-7-5-6-8-13(12)18-4/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H,24,27);5-8,10-11H,9H2,1-4H3.
What are the key properties of 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 738.32 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 163995181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).