(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

C23H28ClN3O3 — CID 3559790

IUPAC(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17-7-5-8-18(2)22(17)25-21(28)15-26-11-6-12-27(14-13-26)23(29)30-16-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,28)
InChIKeyXJRFICAQZRLVCP-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.24
Rot. Bonds5

About (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate

(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (PubChem CID 3559790) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
PubChem CID3559790
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCCN(C(=O)OCc2ccccc2Cl)CC1
InChIInChI=1S/C23H28ClN3O3/c1-17-7-5-8-18(2)22(17)25-21(28)15-26-11-6-12-27(14-13-26)23(29)30-16-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,28)
InChIKeyXJRFICAQZRLVCP-UHFFFAOYSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 55475347
N-(2-amino-6-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 43375431
2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74229439
N-(2,6-dimethylphenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9217461
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[[2-(azepan-1-yl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8895869
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate (CID 3559790) is (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is Cc1cccc(C)c1NC(=O)CN1CCCN(C(=O)OCc2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is XJRFICAQZRLVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-17-7-5-8-18(2)22(17)25-21(28)15-26-11-6-12-27(14-13-26)23(29)30-16-19-9-3-4-10-20(19)24/h3-5,7-10H,6,11-16H2,1-2H3,(H,25,28).
What are the key properties of (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate?
(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 429.95 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 3559790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).