2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide

C17H24ClN3O — CID 155132143

IUPAC2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide
SMILESC=C(C(=O)N(C)C)c1cc(Cl)ccc1N(C)C[C@@H]1CCCN1
InChIInChI=1S/C17H24ClN3O/c1-12(17(22)20(2)3)15-10-13(18)7-8-16(15)21(4)11-14-6-5-9-19-14/h7-8,10,14,19H,1,5-6,9,11H2,2-4H3/t14-/m0/s1
InChIKeyQMTFAMCCRZRILO-AWEZNQCLSA-N
MW321.85 g/mol
LogP2.63
Rot. Bonds5

About 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide

2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide (PubChem CID 155132143) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide
PubChem CID155132143
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide
SMILESC=C(C(=O)N(C)C)c1cc(Cl)ccc1N(C)C[C@@H]1CCCN1
InChIInChI=1S/C17H24ClN3O/c1-12(17(22)20(2)3)15-10-13(18)7-8-16(15)21(4)11-14-6-5-9-19-14/h7-8,10,14,19H,1,5-6,9,11H2,2-4H3/t14-/m0/s1
InChIKeyQMTFAMCCRZRILO-AWEZNQCLSA-N
XLogP2.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.63
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

5-chloro-2-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607639
7-chloro-N-methyl-N-(piperidin-2-ylmethyl)quinolin-4-amine
CID 106642173
4-chloro-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106618868
4-chloro-2-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106600096
5-chloro-N-ethyl-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609149
3,5-dichloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607655
1-(5-chloro-2-fluorophenyl)-2-pyrrolidin-2-ylethanone
CID 116917007
4-chloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106609166
5-chloro-N,N-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methyl]indole-3-carboxamide
CID 162488436
4-chloro-N-(cyclopropylmethyl)-2-hydroxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608308
N-butyl-2,4-dichloro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611844
5-chloro-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513727

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide (CID 155132143) is 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide is C=C(C(=O)N(C)C)c1cc(Cl)ccc1N(C)C[C@@H]1CCCN1.
What is the InChIKey of 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide?
The InChIKey is QMTFAMCCRZRILO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-12(17(22)20(2)3)15-10-13(18)7-8-16(15)21(4)11-14-6-5-9-19-14/h7-8,10,14,19H,1,5-6,9,11H2,2-4H3/t14-/m0/s1.
What are the key properties of 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide?
2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide has a molecular weight of 321.85 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]phenyl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 155132143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).