N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane

C26H38ClN3O2 — CID 170956221

IUPACN-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane
SMILESC=N/C=C(\C(=C)Cl)c1ccc(C(C)NC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.CC
InChIInChI=1S/C24H32ClN3O2.C2H6/c1-16(25)20(15-26-6)19-11-9-18(10-12-19)17(2)27-23(30)21-8-7-13-28(21)22(29)14-24(3,4)5;1-2/h9-12,15,17,21H,1,6-8,13-14H2,2-5H3,(H,27,30);1-2H3/b20-15+;
InChIKeyXZPFRIZKRTVDOF-QMGGKDRNSA-N
MW460.06 g/mol
LogP6.11
Rot. Bonds7

About N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane

N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane (PubChem CID 170956221) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane
PubChem CID170956221
Molecular FormulaC26H38ClN3O2
Molecular Weight460.06 g/mol
Exact Mass459.27
IUPAC NameN-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane
SMILESC=N/C=C(\C(=C)Cl)c1ccc(C(C)NC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.CC
InChIInChI=1S/C24H32ClN3O2.C2H6/c1-16(25)20(15-26-6)19-11-9-18(10-12-19)17(2)27-23(30)21-8-7-13-28(21)22(29)14-24(3,4)5;1-2/h9-12,15,17,21H,1,6-8,13-14H2,2-5H3,(H,27,30);1-2H3/b20-15+;
InChIKeyXZPFRIZKRTVDOF-QMGGKDRNSA-N
XLogP6.11
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 170955551
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
(2S,4R)-N-[(1S)-1-(4-bromophenyl)ethyl]-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 167239116
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)phenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177028979
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
(2S)-1-(3,3-dimethylbutanoyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]pyrrolidine-2-carboxamide
CID 51071501
1-(3,3-dimethylbutanoyl)-N-(3-hydroxy-2,2,4-trimethylpentyl)pyrrolidine-2-carboxamide
CID 109380565

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane?
The IUPAC name of N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane (CID 170956221) is N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane is C=N/C=C(\C(=C)Cl)c1ccc(C(C)NC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.CC.
What is the InChIKey of N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane?
The InChIKey is XZPFRIZKRTVDOF-QMGGKDRNSA-N. The full InChI is InChI=1S/C24H32ClN3O2.C2H6/c1-16(25)20(15-26-6)19-11-9-18(10-12-19)17(2)27-23(30)21-8-7-13-28(21)22(29)14-24(3,4)5;1-2/h9-12,15,17,21H,1,6-8,13-14H2,2-5H3,(H,27,30);1-2H3/b20-15+;.
What are the key properties of N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane?
N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane has a molecular weight of 460.06 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 170956221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).