methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate

C22H26N4O5 — CID 102015915

IUPACmethyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCCN(C(=O)N(C)Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O5/c1-23(16-17-7-4-3-5-8-17)22(28)25-12-6-11-24(13-14-25)19-10-9-18(21(27)31-2)15-20(19)26(29)30/h3-5,7-10,15H,6,11-14,16H2,1-2H3
InChIKeyXUMJNLHRBYXONW-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate

methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate (PubChem CID 102015915) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate
PubChem CID102015915
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namemethyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCCN(C(=O)N(C)Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26N4O5/c1-23(16-17-7-4-3-5-8-17)22(28)25-12-6-11-24(13-14-25)19-10-9-18(21(27)31-2)15-20(19)26(29)30/h3-5,7-10,15H,6,11-14,16H2,1-2H3
InChIKeyXUMJNLHRBYXONW-UHFFFAOYSA-N
XLogP3.15
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
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CID 66598073
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
4-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 133354982
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate (CID 102015915) is methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCCN(C(=O)N(C)Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate?
The InChIKey is XUMJNLHRBYXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-23(16-17-7-4-3-5-8-17)22(28)25-12-6-11-24(13-14-25)19-10-9-18(21(27)31-2)15-20(19)26(29)30/h3-5,7-10,15H,6,11-14,16H2,1-2H3.
What are the key properties of methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate?
methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate has a molecular weight of 426.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[benzyl(methyl)carbamoyl]-1,4-diazepan-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 102015915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).