tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C21H34ClN5O3 — CID 111884493

IUPACtert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H34ClN5O3/c1-21(2,3)30-20(28)25-10-9-24-19(23-4)26-15-18(27-11-13-29-14-12-27)16-7-5-6-8-17(16)22/h5-8,18H,9-15H2,1-4H3,(H,25,28)(H2,23,24,26)
InChIKeySVUDGYPVYQPMND-UHFFFAOYSA-N
MW439.99 g/mol
LogP2.40
Rot. Bonds7

About tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884493) has the molecular formula C21H34ClN5O3 and a molecular weight of 439.99 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111884493
Molecular FormulaC21H34ClN5O3
Molecular Weight439.99 g/mol
Exact Mass439.24
IUPAC Nametert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H34ClN5O3/c1-21(2,3)30-20(28)25-10-9-24-19(23-4)26-15-18(27-11-13-29-14-12-27)16-7-5-6-8-17(16)22/h5-8,18H,9-15H2,1-4H3,(H,25,28)(H2,23,24,26)
InChIKeySVUDGYPVYQPMND-UHFFFAOYSA-N
XLogP2.40
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472255
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054780
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350367
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405818
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886859
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881
tert-butyl N-[3-[[N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885770
N-[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,2-dimethylpropanamide
CID 37054001
ethyl N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]carbamate
CID 110314125
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111884493) is tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(c1ccccc1Cl)N1CCOCC1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is SVUDGYPVYQPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O3/c1-21(2,3)30-20(28)25-10-9-24-19(23-4)26-15-18(27-11-13-29-14-12-27)16-7-5-6-8-17(16)22/h5-8,18H,9-15H2,1-4H3,(H,25,28)(H2,23,24,26).
What are the key properties of tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 439.99 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).