[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone

C20H29N3O4 — CID 55955454

IUPAC[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H29N3O4/c1-27-19-9-8-17(23(25)26)14-18(19)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3
InChIKeyWVXTYHOZJQIVLM-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.33
Rot. Bonds5

About [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone (PubChem CID 55955454) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
PubChem CID55955454
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H29N3O4/c1-27-19-9-8-17(23(25)26)14-18(19)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3
InChIKeyWVXTYHOZJQIVLM-UHFFFAOYSA-N
XLogP3.33
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 95751553
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
2-[acetyl-[1-(2-methoxy-5-nitrobenzoyl)azepan-4-yl]amino]acetic acid
CID 120606367
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 115746486
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The IUPAC name of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone (CID 55955454) is [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
The InChIKey is WVXTYHOZJQIVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-27-19-9-8-17(23(25)26)14-18(19)20(24)22-11-5-10-21(12-13-22)15-16-6-3-2-4-7-16/h8-9,14,16H,2-7,10-13,15H2,1H3.
What are the key properties of [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone?
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone has a molecular weight of 375.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone is sourced from PubChem (CID 55955454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).