2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid

C21H20N2O3 — CID 174397043

IUPAC2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC=CC=C1c1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-19(25)21(15-22-20(26)23-17-11-5-2-6-12-17)14-8-7-13-18(21)16-9-3-1-4-10-16/h1-13H,14-15H2,(H,24,25)(H2,22,23,26)
InChIKeyYHOHXLDWXRQKAB-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.92
Rot. Bonds5

About 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid

2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174397043) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174397043
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC=CC=C1c1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-19(25)21(15-22-20(26)23-17-11-5-2-6-12-17)14-8-7-13-18(21)16-9-3-1-4-10-16/h1-13H,14-15H2,(H,24,25)(H2,22,23,26)
InChIKeyYHOHXLDWXRQKAB-UHFFFAOYSA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 110642330
1-[[(3R)-3-hydroxyoxolan-3-yl]methyl]-3-phenylurea
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N-[(1R)-1-(3-hydroxypropyl)-2-phenylcyclohexa-2,4-dien-1-yl]acetamide
CID 141425096
1-[[(4-carbamoylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451138
1-(2-chloropropyl)-3-phenylurea
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CID 47118035
1-phenyl-3-[[4-[[3-[(phenylcarbamoylamino)methyl]-4-pyridinyl]methyl]-3-pyridinyl]methyl]urea
CID 67060654
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
1-[(1-hydroxycyclobutyl)methyl]-3-pyridin-4-ylurea
CID 111112659
1-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-(4-methylphenyl)urea
CID 90581348
1-phenyl-3-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]urea
CID 110314655

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 174397043) is 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid is O=C(NCC1(C(=O)O)CC=CC=C1c1ccccc1)Nc1ccccc1.
What is the InChIKey of 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YHOHXLDWXRQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-19(25)21(15-22-20(26)23-17-11-5-2-6-12-17)14-8-7-13-18(21)16-9-3-1-4-10-16/h1-13H,14-15H2,(H,24,25)(H2,22,23,26).
What are the key properties of 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(phenylcarbamoylamino)methyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174397043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).