[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate

C27H34Cl2N2O4 — CID 167229446

IUPAC[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)NC(=O)OC(C)(C)c1cc(Cl)cc(CC(C)NC(=O)OCC2(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N2O4/c1-17(2)30-25(33)35-26(4,5)21-12-19(13-23(29)15-21)11-18(3)31-24(32)34-16-27(9-10-27)20-7-6-8-22(28)14-20/h6-8,12-15,17-18H,9-11,16H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyCRKLAVMLJANYTJ-UHFFFAOYSA-N
MW521.49 g/mol
LogP6.75
Rot. Bonds9

About [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate

[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 167229446) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID167229446
Molecular FormulaC27H34Cl2N2O4
Molecular Weight521.49 g/mol
Exact Mass520.19
IUPAC Name[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)NC(=O)OC(C)(C)c1cc(Cl)cc(CC(C)NC(=O)OCC2(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C27H34Cl2N2O4/c1-17(2)30-25(33)35-26(4,5)21-12-19(13-23(29)15-21)11-18(3)31-24(32)34-16-27(9-10-27)20-7-6-8-22(28)14-20/h6-8,12-15,17-18H,9-11,16H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyCRKLAVMLJANYTJ-UHFFFAOYSA-N
XLogP6.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 70298157
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111081100
2-(tert-butylamino)-N-[1-(3-chlorophenyl)propan-2-yl]acetamide
CID 78972710
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
(2R)-2-amino-N-[[1-(3-chlorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119303910
[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate
CID 151770932
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
tert-butyl N-[[1-(3-chlorophenyl)-4-(3-chloropropanoylamino)cyclohexyl]methyl]carbamate
CID 89367785
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methylbutanamide
CID 81075790
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate (CID 167229446) is [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate is CC(C)NC(=O)OC(C)(C)c1cc(Cl)cc(CC(C)NC(=O)OCC2(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is CRKLAVMLJANYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O4/c1-17(2)30-25(33)35-26(4,5)21-12-19(13-23(29)15-21)11-18(3)31-24(32)34-16-27(9-10-27)20-7-6-8-22(28)14-20/h6-8,12-15,17-18H,9-11,16H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate?
[1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 521.49 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)cyclopropyl]methyl N-[1-[3-chloro-5-[2-(propan-2-ylcarbamoyloxy)propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 167229446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).