N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide

C25H30N4O — CID 10905508

IUPACN-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-28-13-15-29(16-14-28)23-9-7-20(8-10-23)21-3-2-4-22(18-21)24(17-19-5-6-19)25(30)27-12-11-26/h2-4,7-10,18-19,24H,5-6,12-17H2,1H3,(H,27,30)
InChIKeyOMUUAINOWNXZJK-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.63
Rot. Bonds7

About N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide

N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide (PubChem CID 10905508) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
PubChem CID10905508
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C25H30N4O/c1-28-13-15-29(16-14-28)23-9-7-20(8-10-23)21-3-2-4-22(18-21)24(17-19-5-6-19)25(30)27-12-11-26/h2-4,7-10,18-19,24H,5-6,12-17H2,1H3,(H,27,30)
InChIKeyOMUUAINOWNXZJK-UHFFFAOYSA-N
XLogP3.63
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.63
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 N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The IUPAC name of N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide (CID 10905508) is N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide is CN1CCN(c2ccc(-c3cccc(C(CC4CC4)C(=O)NCC#N)c3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The InChIKey is OMUUAINOWNXZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-28-13-15-29(16-14-28)23-9-7-20(8-10-23)21-3-2-4-22(18-21)24(17-19-5-6-19)25(30)27-12-11-26/h2-4,7-10,18-19,24H,5-6,12-17H2,1H3,(H,27,30).
What are the key properties of N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide has a molecular weight of 402.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-cyclopropyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide is sourced from PubChem (CID 10905508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).