2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C19H19ClN2O3 — CID 3128994

IUPAC2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)C(=Cc1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3/c20-16-10-5-4-9-15(16)18(24)22-17(19(25)21-11-6-12-23)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,25)(H,22,24)
InChIKeyOQTNFWOXXZQRAS-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.61
Rot. Bonds7

About 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 3128994) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID3128994
Molecular FormulaC19H19ClN2O3
Molecular Weight358.82 g/mol
Exact Mass358.11
IUPAC Name2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCO)C(=Cc1ccccc1)NC(=O)c1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3/c20-16-10-5-4-9-15(16)18(24)22-17(19(25)21-11-6-12-23)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,25)(H,22,24)
InChIKeyOQTNFWOXXZQRAS-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(3-hydroxypropylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5143889
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 2280724
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
N-[1-(3-bromophenyl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2887539
2-hydroxy-N-[(Z)-3-(2-hydroxyethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 142847334
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
2-[[2-[(2-chlorobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 5058157
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
4-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]amino]butanoate
CID 2281559
2-chloro-N-[2-(3-hydroxypropylamino)-2-oxoethyl]benzamide
CID 43392696
2-[[2-[(2-chlorobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]acetic acid
CID 2896861
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 3128994) is 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(NCCCO)C(=Cc1ccccc1)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is OQTNFWOXXZQRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c20-16-10-5-4-9-15(16)18(24)22-17(19(25)21-11-6-12-23)13-14-7-2-1-3-8-14/h1-5,7-10,13,23H,6,11-12H2,(H,21,25)(H,22,24).
What are the key properties of 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 358.82 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-hydroxypropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3128994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).