4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

C23H29N5O3 — CID 28526268

IUPAC4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C23H29N5O3/c1-17(2)18-7-5-8-19(15-18)23(3,4)25-22(29)27-12-6-11-26(13-14-27)21-10-9-20(16-24-21)28(30)31/h5,7-10,15-16H,1,6,11-14H2,2-4H3,(H,25,29)
InChIKeyLPXQZJIFTYNXNA-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.18
Rot. Bonds5

About 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide

4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 28526268) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID28526268
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C23H29N5O3/c1-17(2)18-7-5-8-19(15-18)23(3,4)25-22(29)27-12-6-11-26(13-14-27)21-10-9-20(16-24-21)28(30)31/h5,7-10,15-16H,1,6,11-14H2,2-4H3,(H,25,29)
InChIKeyLPXQZJIFTYNXNA-UHFFFAOYSA-N
XLogP4.18
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
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

4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526442
4-cycloheptyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperazine-1-carboxamide
CID 3857182
4-cyano-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]piperidine-1-carboxamide
CID 110314986
4-(furan-2-ylmethyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide
CID 4679696
(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2795845
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide (CID 28526268) is 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is LPXQZJIFTYNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17(2)18-7-5-8-19(15-18)23(3,4)25-22(29)27-12-6-11-26(13-14-27)21-10-9-20(16-24-21)28(30)31/h5,7-10,15-16H,1,6,11-14H2,2-4H3,(H,25,29).
What are the key properties of 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide?
4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-pyridinyl)-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 28526268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).