N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide

C21H22ClNO — CID 3348745

IUPACN-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C21H22ClNO/c22-20-12-5-4-11-19(20)13-14-21(24)23(16-18-9-6-10-18)15-17-7-2-1-3-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2
InChIKeyHGSRNJGHXDLJTH-UHFFFAOYSA-N
MW339.87 g/mol
LogP5.18
Rot. Bonds6

About N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide

N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide (PubChem CID 3348745) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
PubChem CID3348745
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC NameN-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)N(Cc1ccccc1)CC1CCC1
InChIInChI=1S/C21H22ClNO/c22-20-12-5-4-11-19(20)13-14-21(24)23(16-18-9-6-10-18)15-17-7-2-1-3-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2
InChIKeyHGSRNJGHXDLJTH-UHFFFAOYSA-N
XLogP5.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-N-(cyclobutylmethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 60584326
N-benzyl-N-(cyclobutylmethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 76870370
(E)-N-benzyl-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830823
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 42484513
benzyl(cyclohexylmethyl)carbamic acid
CID 57063774
N-benzyl-N-(cyclopropylmethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3346658
2-[benzyl(cyclobutylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975549
(E)-3-(2-chlorophenyl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 884483
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
(E)-3-(2-chlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 879942

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide?
The IUPAC name of N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide (CID 3348745) is N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide.
What is the SMILES notation for N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide?
The canonical SMILES for N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)N(Cc1ccccc1)CC1CCC1.
What is the InChIKey of N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide?
The InChIKey is HGSRNJGHXDLJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO/c22-20-12-5-4-11-19(20)13-14-21(24)23(16-18-9-6-10-18)15-17-7-2-1-3-8-17/h1-5,7-8,11-14,18H,6,9-10,15-16H2.
What are the key properties of N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide?
N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide has a molecular weight of 339.87 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-chlorophenyl)-N-(cyclobutylmethyl)prop-2-enamide is sourced from PubChem (CID 3348745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).