3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide

C18H18ClN3O2 — CID 82034414

IUPAC3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
SMILESNCCC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1Cl
InChIInChI=1S/C18H18ClN3O2/c19-15-8-7-14(12-16(15)22-18(24)10-11-20)21-17(23)9-6-13-4-2-1-3-5-13/h1-9,12H,10-11,20H2,(H,21,23)(H,22,24)/b9-6+
InChIKeyWBWULJUSTBVZMX-RMKNXTFCSA-N
MW343.81 g/mol
LogP3.28
Rot. Bonds6

About 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide

3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide (PubChem CID 82034414) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
PubChem CID82034414
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
SMILESNCCC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1Cl
InChIInChI=1S/C18H18ClN3O2/c19-15-8-7-14(12-16(15)22-18(24)10-11-20)21-17(23)9-6-13-4-2-1-3-5-13/h1-9,12H,10-11,20H2,(H,21,23)(H,22,24)/b9-6+
InChIKeyWBWULJUSTBVZMX-RMKNXTFCSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-methyl-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034593
3-amino-N-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]propanamide
CID 82034449
N-[3-(3-aminopropanoylamino)-4-chlorophenyl]butanamide
CID 82034391
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2895876
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
4-chloro-3-[[2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096235
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
CID 2278100
N-(5-acetamido-2-chlorophenyl)-4-aminobutanamide;hydrochloride
CID 119280748
4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide?
The IUPAC name of 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide (CID 82034414) is 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide?
The canonical SMILES for 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide is NCCC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1Cl.
What is the InChIKey of 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide?
The InChIKey is WBWULJUSTBVZMX-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-15-8-7-14(12-16(15)22-18(24)10-11-20)21-17(23)9-6-13-4-2-1-3-5-13/h1-9,12H,10-11,20H2,(H,21,23)(H,22,24)/b9-6+.
What are the key properties of 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide?
3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide has a molecular weight of 343.81 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide is sourced from PubChem (CID 82034414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).