(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide

C13H16ClN3O3 — CID 75534745

IUPAC(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NCCNC(N)=O
InChIInChI=1S/C13H16ClN3O3/c1-20-11-4-3-10(14)8-9(11)2-5-12(18)16-6-7-17-13(15)19/h2-5,8H,6-7H2,1H3,(H,16,18)(H3,15,17,19)/b5-2+
InChIKeyQQWRWVHXYRLJKV-GORDUTHDSA-N
MW297.74 g/mol
LogP1.15
Rot. Bonds6

About (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide

(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 75534745) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
PubChem CID75534745
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)NCCNC(N)=O
InChIInChI=1S/C13H16ClN3O3/c1-20-11-4-3-10(14)8-9(11)2-5-12(18)16-6-7-17-13(15)19/h2-5,8H,6-7H2,1H3,(H,16,18)(H3,15,17,19)/b5-2+
InChIKeyQQWRWVHXYRLJKV-GORDUTHDSA-N
XLogP1.15
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
3-(5-chloro-2-methoxyphenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]prop-2-enamide
CID 55961666
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-3-(5-chloro-2-methoxyphenyl)-N-[(4-cyanophenyl)methyl]prop-2-enamide
CID 60531459
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
CID 56532422
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
CID 170488539
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685
(E)-3-(5-chloro-2-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47300635
ethyl 3-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76930220
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide (CID 75534745) is (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide is COc1ccc(Cl)cc1/C=C/C(=O)NCCNC(N)=O.
What is the InChIKey of (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
The InChIKey is QQWRWVHXYRLJKV-GORDUTHDSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-20-11-4-3-10(14)8-9(11)2-5-12(18)16-6-7-17-13(15)19/h2-5,8H,6-7H2,1H3,(H,16,18)(H3,15,17,19)/b5-2+.
What are the key properties of (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 297.74 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75534745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).