N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide

C28H35N5O2 — CID 11525733

IUPACN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide
SMILESCN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H35N5O2/c1-32-19-14-25(20-32)33(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26(34)31-28(15-4-3-5-16-28)27(35)30-18-17-29/h6-13,25H,3-5,14-16,18-20H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBDSZVNUUBYFZNJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP3.57
Rot. Bonds7

About N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide

N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide (PubChem CID 11525733) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide
PubChem CID11525733
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC NameN-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide
SMILESCN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1
InChIInChI=1S/C28H35N5O2/c1-32-19-14-25(20-32)33(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26(34)31-28(15-4-3-5-16-28)27(35)30-18-17-29/h6-13,25H,3-5,14-16,18-20H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBDSZVNUUBYFZNJ-UHFFFAOYSA-N
XLogP3.57
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-amino-5-phenylphenyl)-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
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N-(2-amino-5-phenylphenyl)-4-{2,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
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(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
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(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
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3-{2-[4-(3,4-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
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Phenylalanine derived inhibitor, 9
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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide (CID 11525733) is N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide is CN1CCC(N(C)c2ccc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cc2)C1.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide?
The InChIKey is BDSZVNUUBYFZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-32-19-14-25(20-32)33(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)26(34)31-28(15-4-3-5-16-28)27(35)30-18-17-29/h6-13,25H,3-5,14-16,18-20H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide?
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide has a molecular weight of 473.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11525733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).