3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid

C14H16N2O3 — CID 61182833

IUPAC3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)NCC2CC2)cc1
InChIInChI=1S/C14H16N2O3/c17-13(18)8-5-10-3-6-12(7-4-10)16-14(19)15-9-11-1-2-11/h3-8,11H,1-2,9H2,(H,17,18)(H2,15,16,19)
InChIKeyBFGYUQCCHFQPOK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.32
Rot. Bonds5

About 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid

3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 61182833) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID61182833
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)NCC2CC2)cc1
InChIInChI=1S/C14H16N2O3/c17-13(18)8-5-10-3-6-12(7-4-10)16-14(19)15-9-11-1-2-11/h3-8,11H,1-2,9H2,(H,17,18)(H2,15,16,19)
InChIKeyBFGYUQCCHFQPOK-UHFFFAOYSA-N
XLogP2.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.32
H-Bond Donors ≤ 53
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-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
1-(cyclopropylmethyl)-3-(4-hydroxyphenyl)urea
CID 67194486
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
2-[4-(cyclopropylmethylcarbamoylamino)phenoxy]acetic acid
CID 55242463
3-[4-(cyclopropylmethylsulfonylamino)phenyl]prop-2-enoic acid
CID 77052404
1-[(4-aminocyclohexyl)methyl]-3-(4-fluorophenyl)urea
CID 106125333
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid (CID 61182833) is 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NC(=O)NCC2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is BFGYUQCCHFQPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(18)8-5-10-3-6-12(7-4-10)16-14(19)15-9-11-1-2-11/h3-8,11H,1-2,9H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid?
3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 61182833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).