(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide

C26H34N4O — CID 10938664

IUPAC(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide
SMILESCC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C26H34N4O/c1-4-20(2)18-25(26(31)28-13-12-27)23-7-5-6-22(19-23)21-8-10-24(11-9-21)30-16-14-29(3)15-17-30/h5-11,19-20,25H,4,13-18H2,1-3H3,(H,28,31)/t20-,25?/m0/s1
InChIKeyBBIBCNWGHJGDOJ-JINQPTGOSA-N
MW418.59 g/mol
LogP4.26
Rot. Bonds8

About (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide

(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide (PubChem CID 10938664) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide.

Molecular Properties

Compound Name(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide
PubChem CID10938664
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide
SMILESCC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C26H34N4O/c1-4-20(2)18-25(26(31)28-13-12-27)23-7-5-6-22(19-23)21-8-10-24(11-9-21)30-16-14-29(3)15-17-30/h5-11,19-20,25H,4,13-18H2,1-3H3,(H,28,31)/t20-,25?/m0/s1
InChIKeyBBIBCNWGHJGDOJ-JINQPTGOSA-N
XLogP4.26
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide?
The IUPAC name of (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide (CID 10938664) is (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide.
What is the SMILES notation for (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide?
The canonical SMILES for (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide is CC[C@H](C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide?
The InChIKey is BBIBCNWGHJGDOJ-JINQPTGOSA-N. The full InChI is InChI=1S/C26H34N4O/c1-4-20(2)18-25(26(31)28-13-12-27)23-7-5-6-22(19-23)21-8-10-24(11-9-21)30-16-14-29(3)15-17-30/h5-11,19-20,25H,4,13-18H2,1-3H3,(H,28,31)/t20-,25?/m0/s1.
What are the key properties of (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide?
(4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide has a molecular weight of 418.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]hexanamide is sourced from PubChem (CID 10938664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).