3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C16H21NO4 — CID 76912754

IUPAC3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)COC
InChIInChI=1S/C16H21NO4/c1-4-17(12(2)11-21-3)16(20)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,12H,4,11H2,1-3H3,(H,18,19)
InChIKeyQUVQKHFFQBDNBC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.28
Rot. Bonds7

About 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76912754) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76912754
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)COC
InChIInChI=1S/C16H21NO4/c1-4-17(12(2)11-21-3)16(20)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,12H,4,11H2,1-3H3,(H,18,19)
InChIKeyQUVQKHFFQBDNBC-UHFFFAOYSA-N
XLogP2.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-hydroxy-N-(1-methoxypropan-2-yl)benzamide
CID 55008658
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
3-bromo-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103841773
6-bromo-N-ethyl-N-(1-methoxypropan-2-yl)naphthalene-2-carboxamide
CID 115283107
4-[ethyl(1-methoxypropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 113263118
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76912754) is 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CCN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)COC.
What is the InChIKey of 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is QUVQKHFFQBDNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-17(12(2)11-21-3)16(20)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,12H,4,11H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).