4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H27N3O6 — CID 2908723

IUPAC4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)NCCCO)cc1
InChIInChI=1S/C23H27N3O6/c1-2-3-15-32-20-11-7-18(8-12-20)22(28)25-21(23(29)24-13-4-14-27)16-17-5-9-19(10-6-17)26(30)31/h5-12,16,27H,2-4,13-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyAPCRMCMJVIQNCT-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.04
Rot. Bonds12

About 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2908723) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2908723
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)NCCCO)cc1
InChIInChI=1S/C23H27N3O6/c1-2-3-15-32-20-11-7-18(8-12-20)22(28)25-21(23(29)24-13-4-14-27)16-17-5-9-19(10-6-17)26(30)31/h5-12,16,27H,2-4,13-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyAPCRMCMJVIQNCT-UHFFFAOYSA-N
XLogP3.04
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
4-butoxy-N-[(2Z,4E)-1-(3-hydroxypropylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 6374728
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
4-butoxy-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496987
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
2-[[2-[(4-butoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 2909548
4-butoxy-N-[3-(furan-2-ylmethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2908603

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2908723) is 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)NCCCO)cc1.
What is the InChIKey of 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is APCRMCMJVIQNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-2-3-15-32-20-11-7-18(8-12-20)22(28)25-21(23(29)24-13-4-14-27)16-17-5-9-19(10-6-17)26(30)31/h5-12,16,27H,2-4,13-15H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 441.48 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2908723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).