2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide

C23H25ClN2O4 — CID 74513680

IUPAC2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(=O)NC2CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H25ClN2O4/c1-14(2)30-22-18(24)12-15(13-20(22)29-3)8-11-21(27)26-19-7-5-4-6-17(19)23(28)25-16-9-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHPZRTUFTHVGMKQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.68
Rot. Bonds8

About 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide

2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide (PubChem CID 74513680) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
PubChem CID74513680
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2C(=O)NC2CC2)cc(Cl)c1OC(C)C
InChIInChI=1S/C23H25ClN2O4/c1-14(2)30-22-18(24)12-15(13-20(22)29-3)8-11-21(27)26-19-7-5-4-6-17(19)23(28)25-16-9-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyHPZRTUFTHVGMKQ-UHFFFAOYSA-N
XLogP4.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 7944497
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
N-[3-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 46568454
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 26886374
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 8700153
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylamino]benzamide
CID 4923184

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide?
The IUPAC name of 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide (CID 74513680) is 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide is COc1cc(C=CC(=O)Nc2ccccc2C(=O)NC2CC2)cc(Cl)c1OC(C)C.
What is the InChIKey of 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide?
The InChIKey is HPZRTUFTHVGMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-14(2)30-22-18(24)12-15(13-20(22)29-3)8-11-21(27)26-19-7-5-4-6-17(19)23(28)25-16-9-10-16/h4-8,11-14,16H,9-10H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide?
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide has a molecular weight of 428.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide is sourced from PubChem (CID 74513680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).