N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide

C24H31N5O3 — CID 42857695

IUPACN-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1)C1CCCCC1
InChIInChI=1S/C24H31N5O3/c30-24(19-7-2-1-3-8-19)26-21-11-12-23(25-17-21)28-14-6-13-27(15-16-28)18-20-9-4-5-10-22(20)29(31)32/h4-5,9-12,17,19H,1-3,6-8,13-16,18H2,(H,26,30)
InChIKeyAHPGWYHDDAVWQF-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.22
Rot. Bonds6

About N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 42857695) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID42857695
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1)C1CCCCC1
InChIInChI=1S/C24H31N5O3/c30-24(19-7-2-1-3-8-19)26-21-11-12-23(25-17-21)28-14-6-13-27(15-16-28)18-20-9-4-5-10-22(20)29(31)32/h4-5,9-12,17,19H,1-3,6-8,13-16,18H2,(H,26,30)
InChIKeyAHPGWYHDDAVWQF-UHFFFAOYSA-N
XLogP4.22
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.22
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

N-[6-[4-[(2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857578
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574
N-[6-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 46053995
N-(6-piperidin-1-yl-3-pyridinyl)oxane-4-carboxamide
CID 30179936
N-[6-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 46053907
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677
N-[6-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42850034
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
CID 113013105
4-tert-butyl-N-[6-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053761
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]cyclopropanecarboxamide
CID 113015446

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 42857695) is N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1ccc(N2CCCN(Cc3ccccc3[N+](=O)[O-])CC2)nc1)C1CCCCC1.
What is the InChIKey of N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is AHPGWYHDDAVWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-24(19-7-2-1-3-8-19)26-21-11-12-23(25-17-21)28-14-6-13-27(15-16-28)18-20-9-4-5-10-22(20)29(31)32/h4-5,9-12,17,19H,1-3,6-8,13-16,18H2,(H,26,30).
What are the key properties of N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 42857695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).