[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone

C25H30ClN3O — CID 153330560

IUPAC[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC/C(=N\C=C/Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2Cl)c1)C(C)(C)C
InChIInChI=1S/C25H30ClN3O/c1-18(25(2,3)4)28-11-7-8-19-14-21(17-27-16-19)22-10-9-20(15-23(22)26)24(30)29-12-5-6-13-29/h7,9-11,14-17H,5-6,8,12-13H2,1-4H3/b11-7-,28-18+
InChIKeyNYEPUGTXQGPUAR-VQXQIVLNSA-N
MW423.99 g/mol
LogP6.20
Rot. Bonds5

About [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone

[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 153330560) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID153330560
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC/C(=N\C=C/Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2Cl)c1)C(C)(C)C
InChIInChI=1S/C25H30ClN3O/c1-18(25(2,3)4)28-11-7-8-19-14-21(17-27-16-19)22-10-9-20(15-23(22)26)24(30)29-12-5-6-13-29/h7,9-11,14-17H,5-6,8,12-13H2,1-4H3/b11-7-,28-18+
InChIKeyNYEPUGTXQGPUAR-VQXQIVLNSA-N
XLogP6.20
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
2-[5-[2-[[benzyl(cyclopropanecarbonyl)amino]methyl]-4-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]acetic acid
CID 58565171
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[5-(4-chlorophenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 42845797
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 46032163
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
5-[2-chloro-5-(piperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332180
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
methyl 2-chloro-5-(pyrrolidine-1-carbonyl)benzoate
CID 155961213

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone (CID 153330560) is [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone is C/C(=N\C=C/Cc1cncc(-c2ccc(C(=O)N3CCCC3)cc2Cl)c1)C(C)(C)C.
What is the InChIKey of [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NYEPUGTXQGPUAR-VQXQIVLNSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-18(25(2,3)4)28-11-7-8-19-14-21(17-27-16-19)22-10-9-20(15-23(22)26)24(30)29-12-5-6-13-29/h7,9-11,14-17H,5-6,8,12-13H2,1-4H3/b11-7-,28-18+.
What are the key properties of [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone?
[3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 423.99 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[(Z)-3-(3,3-dimethylbutan-2-ylideneamino)prop-2-enyl]-3-pyridinyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 153330560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).