(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate

C22H26ClN3O3 — CID 74226982

IUPAC(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O3/c1-17(27)24-20-9-7-18(8-10-20)15-25-11-4-12-26(14-13-25)22(28)29-16-19-5-2-3-6-21(19)23/h2-3,5-10H,4,11-16H2,1H3,(H,24,27)
InChIKeyBRFUXXAUXGXNSM-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.14
Rot. Bonds5

About (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate

(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 74226982) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID74226982
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)OCc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C22H26ClN3O3/c1-17(27)24-20-9-7-18(8-10-20)15-25-11-4-12-26(14-13-25)22(28)29-16-19-5-2-3-6-21(19)23/h2-3,5-10H,4,11-16H2,1H3,(H,24,27)
InChIKeyBRFUXXAUXGXNSM-UHFFFAOYSA-N
XLogP4.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 3559790
(4-acetamidophenyl)methyl piperidine-1-carboxylate
CID 67794998
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-2-(2,6-dichlorophenyl)propanamide
CID 75446836
(2,3-dichlorophenyl)methyl 4-ethylpiperazine-1-carboxylate
CID 91805200
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23855891
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate (CID 74226982) is (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate is CC(=O)Nc1ccc(CN2CCCN(C(=O)OCc3ccccc3Cl)CC2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is BRFUXXAUXGXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-17(27)24-20-9-7-18(8-10-20)15-25-11-4-12-26(14-13-25)22(28)29-16-19-5-2-3-6-21(19)23/h2-3,5-10H,4,11-16H2,1H3,(H,24,27).
What are the key properties of (2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate?
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 4.14, 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-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 74226982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).