1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone

C20H29N5O4 — CID 35609927

IUPAC1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
SMILESCNc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N5O4/c1-21-17-7-6-16(14-18(17)25(28)29)20(27)24-12-10-22(11-13-24)15-19(26)23-8-4-2-3-5-9-23/h6-7,14,21H,2-5,8-13,15H2,1H3
InChIKeyQHXZAQQSACMKKO-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.80
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone (PubChem CID 35609927) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
PubChem CID35609927
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone
SMILESCNc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N5O4/c1-21-17-7-6-16(14-18(17)25(28)29)20(27)24-12-10-22(11-13-24)15-19(26)23-8-4-2-3-5-9-23/h6-7,14,21H,2-5,8-13,15H2,1H3
InChIKeyQHXZAQQSACMKKO-UHFFFAOYSA-N
XLogP1.80
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.80
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

2-[4-(4-tert-butyl-3-nitrobenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858898
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
[4-(hydroxymethyl)piperidin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 62185375
[4-(methylamino)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9254923
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
N-[2-methyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39457332
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone (CID 35609927) is 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone is CNc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone?
The InChIKey is QHXZAQQSACMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-21-17-7-6-16(14-18(17)25(28)29)20(27)24-12-10-22(11-13-24)15-19(26)23-8-4-2-3-5-9-23/h6-7,14,21H,2-5,8-13,15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone has a molecular weight of 403.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[4-(methylamino)-3-nitrobenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 35609927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).