N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C26H32ClN5O2 — CID 170955910

IUPACN-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)C(/N=C/C=N\N)C(C)C)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C26H32ClN5O2/c1-17(2)24(29-14-15-30-28)26(34)32-16-6-9-23(32)25(33)31-18(3)19-10-12-20(13-11-19)21-7-4-5-8-22(21)27/h4-5,7-8,10-15,17-18,23-24H,6,9,16,28H2,1-3H3,(H,31,33)/b29-14+,30-15-
InChIKeyXFYHISPDRPVHTA-HSXKGJOSSA-N
MW482.03 g/mol
LogP4.22
Rot. Bonds8

About N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 170955910) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID170955910
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC NameN-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)C1CCCN1C(=O)C(/N=C/C=N\N)C(C)C)c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C26H32ClN5O2/c1-17(2)24(29-14-15-30-28)26(34)32-16-6-9-23(32)25(33)31-18(3)19-10-12-20(13-11-19)21-7-4-5-8-22(21)27/h4-5,7-8,10-15,17-18,23-24H,6,9,16,28H2,1-3H3,(H,31,33)/b29-14+,30-15-
InChIKeyXFYHISPDRPVHTA-HSXKGJOSSA-N
XLogP4.22
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(1Z,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylidenepropylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 170954618
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
N-[1-[4-(3-chloro-4-pyridinyl)phenyl]ethyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 170955551
1-(2-amino-3-methylbutanoyl)-N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 170956229
(2S)-N-[(1R)-1-[4-(3-chloro-2-pyridinyl)phenyl]-2-hydroxyethyl]-1-[(2S)-2-[ethenyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 174309838
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-[4-(2-chlorophenyl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166535970
N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 170955910) is N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)C(/N=C/C=N\N)C(C)C)c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is XFYHISPDRPVHTA-HSXKGJOSSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-17(2)24(29-14-15-30-28)26(34)32-16-6-9-23(32)25(33)31-18(3)19-10-12-20(13-11-19)21-7-4-5-8-22(21)27/h4-5,7-8,10-15,17-18,23-24H,6,9,16,28H2,1-3H3,(H,31,33)/b29-14+,30-15-.
What are the key properties of N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-chlorophenyl)phenyl]ethyl]-1-[2-[[(2Z)-2-hydrazinylideneethylidene]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).