1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H20N4O3 — CID 62208593

IUPAC1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc([N+](=O)[O-])ccc2N)CC1
InChIInChI=1S/C14H20N4O3/c1-11(19)17-6-2-5-16(7-8-17)10-12-9-13(18(20)21)3-4-14(12)15/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyXMOHDDKNMJDITE-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.23
Rot. Bonds3

About 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 62208593) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID62208593
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc([N+](=O)[O-])ccc2N)CC1
InChIInChI=1S/C14H20N4O3/c1-11(19)17-6-2-5-16(7-8-17)10-12-9-13(18(20)21)3-4-14(12)15/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyXMOHDDKNMJDITE-UHFFFAOYSA-N
XLogP1.23
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
1-[4-[(2-amino-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62466270
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 62208593) is 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc([N+](=O)[O-])ccc2N)CC1.
What is the InChIKey of 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XMOHDDKNMJDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11(19)17-6-2-5-16(7-8-17)10-12-9-13(18(20)21)3-4-14(12)15/h3-4,9H,2,5-8,10,15H2,1H3.
What are the key properties of 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 292.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62208593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).