N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide

C19H19N3O4 — CID 17202592

IUPACN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-4-18(23)20-15-8-10-16(11-9-15)21-19(24)12-7-14-5-3-6-17(13-14)22(25)26/h3,5-13H,2,4H2,1H3,(H,20,23)(H,21,24)/b12-7+
InChIKeyYOXQAFQXXQVJTD-KPKJPENVSA-N
MW353.38 g/mol
LogP3.99
Rot. Bonds7

About N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide

N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide (PubChem CID 17202592) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
PubChem CID17202592
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC NameN-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O4/c1-2-4-18(23)20-15-8-10-16(11-9-15)21-19(24)12-7-14-5-3-6-17(13-14)22(25)26/h3,5-13H,2,4H2,1H3,(H,20,23)(H,21,24)/b12-7+
InChIKeyYOXQAFQXXQVJTD-KPKJPENVSA-N
XLogP3.99
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylamino]phenyl]butanamide
CID 3380816
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17176089
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17050340

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide?
The IUPAC name of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide (CID 17202592) is N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide.
What is the SMILES notation for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide?
The canonical SMILES for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide is CCCC(=O)Nc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide?
The InChIKey is YOXQAFQXXQVJTD-KPKJPENVSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-4-18(23)20-15-8-10-16(11-9-15)21-19(24)12-7-14-5-3-6-17(13-14)22(25)26/h3,5-13H,2,4H2,1H3,(H,20,23)(H,21,24)/b12-7+.
What are the key properties of N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide?
N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide has a molecular weight of 353.38 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]butanamide is sourced from PubChem (CID 17202592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).