methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate

C21H22ClN3O5 — CID 55473773

IUPACmethyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O5/c1-30-21(27)17-11-16(12-19(13-17)25(28)29)20(26)24-8-2-7-23(9-10-24)14-15-3-5-18(22)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyPIDQBFHNFGMUCD-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate

methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate (PubChem CID 55473773) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
PubChem CID55473773
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Namemethyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O5/c1-30-21(27)17-11-16(12-19(13-17)25(28)29)20(26)24-8-2-7-23(9-10-24)14-15-3-5-18(22)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyPIDQBFHNFGMUCD-UHFFFAOYSA-N
XLogP3.38
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.38
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

methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
CID 86853723
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
CID 24567040
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate (CID 55473773) is methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate?
The InChIKey is PIDQBFHNFGMUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-30-21(27)17-11-16(12-19(13-17)25(28)29)20(26)24-8-2-7-23(9-10-24)14-15-3-5-18(22)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3.
What are the key properties of methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate?
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate has a molecular weight of 431.88 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 55473773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).