4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C23H25N5O3 — CID 41388340

IUPAC4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c24-15-17-2-4-18(5-3-17)16-26-10-1-11-27(13-12-26)23(29)19-6-9-21(25-20-7-8-20)22(14-19)28(30)31/h2-6,9,14,20,25H,1,7-8,10-13,16H2
InChIKeyVAPCEVXTGFQDEE-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.39
Rot. Bonds6

About 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 41388340) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID41388340
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C23H25N5O3/c24-15-17-2-4-18(5-3-17)16-26-10-1-11-27(13-12-26)23(29)19-6-9-21(25-20-7-8-20)22(14-19)28(30)31/h2-6,9,14,20,25H,1,7-8,10-13,16H2
InChIKeyVAPCEVXTGFQDEE-UHFFFAOYSA-N
XLogP3.39
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

4-[[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]methyl]benzonitrile
CID 24515543
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622948
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
4-[[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755711

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 41388340) is 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)c3ccc(NC4CC4)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VAPCEVXTGFQDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-15-17-2-4-18(5-3-17)16-26-10-1-11-27(13-12-26)23(29)19-6-9-21(25-20-7-8-20)22(14-19)28(30)31/h2-6,9,14,20,25H,1,7-8,10-13,16H2.
What are the key properties of 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 419.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyclopropylamino)-3-nitrobenzoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 41388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).