3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one

C14H20N4O3 — CID 91641965

IUPAC3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one
SMILESCNc1ccc(CNC2CCCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-11-6-5-10(8-13(11)18(20)21)9-17-12-4-2-3-7-16-14(12)19/h5-6,8,12,15,17H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyRIAXMJKESIWHEA-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.39
Rot. Bonds5

About 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one

3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one (PubChem CID 91641965) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one
PubChem CID91641965
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one
SMILESCNc1ccc(CNC2CCCCNC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O3/c1-15-11-6-5-10(8-13(11)18(20)21)9-17-12-4-2-3-7-16-14(12)19/h5-6,8,12,15,17H,2-4,7,9H2,1H3,(H,16,19)
InChIKeyRIAXMJKESIWHEA-UHFFFAOYSA-N
XLogP1.39
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4R)-N-[[4-(methylamino)-3-nitrophenyl]methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 97062412
3-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114875
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
CID 55086968
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
CID 62989736
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one (CID 91641965) is 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one is CNc1ccc(CNC2CCCCNC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one?
The InChIKey is RIAXMJKESIWHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-15-11-6-5-10(8-13(11)18(20)21)9-17-12-4-2-3-7-16-14(12)19/h5-6,8,12,15,17H,2-4,7,9H2,1H3,(H,16,19).
What are the key properties of 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one?
3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(methylamino)-3-nitrophenyl]methylamino]azepan-2-one is sourced from PubChem (CID 91641965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).