2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde

C21H28ClN3O — CID 143704263

IUPAC2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
SMILESCN1CCC(N(CC2CCC2)c2ccc(C#N)c(Cl)c2)C1.O=CC1CC1
InChIInChI=1S/C17H22ClN3.C4H6O/c1-20-8-7-16(12-20)21(11-13-3-2-4-13)15-6-5-14(10-19)17(18)9-15;5-3-4-1-2-4/h5-6,9,13,16H,2-4,7-8,11-12H2,1H3;3-4H,1-2H2
InChIKeyQBVPXSSVZWBFDS-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde

2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde (PubChem CID 143704263) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde.

Molecular Properties

Compound Name2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
PubChem CID143704263
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
SMILESCN1CCC(N(CC2CCC2)c2ccc(C#N)c(Cl)c2)C1.O=CC1CC1
InChIInChI=1S/C17H22ClN3.C4H6O/c1-20-8-7-16(12-20)21(11-13-3-2-4-13)15-6-5-14(10-19)17(18)9-15;5-3-4-1-2-4/h5-6,9,13,16H,2-4,7-8,11-12H2,1H3;3-4H,1-2H2
InChIKeyQBVPXSSVZWBFDS-UHFFFAOYSA-N
XLogP4.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(2,6-dichlorophenyl)methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 45273809
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 71091549
2-chloro-4-[[(2Z)-4-chloro-2-(1-chloroethenyl)penta-2,4-dienyl]-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 143704502
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]amino]benzonitrile
CID 143480743
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704619
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-chloro-4-[[3-fluoro-2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]benzonitrile
CID 71187643
2-chloro-4-[(2,5-dichlorophenyl)methyl-(1-formylpyrrolidin-3-yl)amino]benzonitrile
CID 143704449
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde?
The IUPAC name of 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde (CID 143704263) is 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde.
What is the SMILES notation for 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde?
The canonical SMILES for 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde is CN1CCC(N(CC2CCC2)c2ccc(C#N)c(Cl)c2)C1.O=CC1CC1.
What is the InChIKey of 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde?
The InChIKey is QBVPXSSVZWBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3.C4H6O/c1-20-8-7-16(12-20)21(11-13-3-2-4-13)15-6-5-14(10-19)17(18)9-15;5-3-4-1-2-4/h5-6,9,13,16H,2-4,7-8,11-12H2,1H3;3-4H,1-2H2.
What are the key properties of 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde?
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde has a molecular weight of 373.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde is sourced from PubChem (CID 143704263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).