1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

C20H22N2O2 — CID 43071488

IUPAC1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCc1ccccc1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H22N2O2/c1-14(2)21-20(24)22-18-11-8-17(9-12-18)19(23)13-10-16-7-5-4-6-15(16)3/h4-14H,1-3H3,(H2,21,22,24)/b13-10+
InChIKeyDQOGROODFLZVQA-JLHYYAGUSA-N
MW322.41 g/mol
LogP4.42
Rot. Bonds5

About 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea

1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (PubChem CID 43071488) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
PubChem CID43071488
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
SMILESCc1ccccc1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C20H22N2O2/c1-14(2)21-20(24)22-18-11-8-17(9-12-18)19(23)13-10-16-7-5-4-6-15(16)3/h4-14H,1-3H3,(H2,21,22,24)/b13-10+
InChIKeyDQOGROODFLZVQA-JLHYYAGUSA-N
XLogP4.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557241
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
1-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071501
1-[4-[(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea
CID 43071491
1-[4-(2,6-dimethylanilino)phenyl]-3-propan-2-ylurea
CID 112986426
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
(E)-3-(2-methylphenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 24655371
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787146
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea (CID 43071488) is 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is Cc1ccccc1/C=C/C(=O)c1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
The InChIKey is DQOGROODFLZVQA-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14(2)21-20(24)22-18-11-8-17(9-12-18)19(23)13-10-16-7-5-4-6-15(16)3/h4-14H,1-3H3,(H2,21,22,24)/b13-10+.
What are the key properties of 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea?
1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea has a molecular weight of 322.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 43071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).