1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide

C25H31N5O — CID 123707798

IUPAC1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC4)cc3)cc2)CC1
InChIInChI=1S/C25H31N5O/c1-29-12-14-30(15-13-29)18-20-4-8-22(9-5-20)21-6-2-19(3-7-21)16-23(17-26)28-24(31)25(27)10-11-25/h2-9,23H,10-16,18,27H2,1H3,(H,28,31)
InChIKeyWNPUJAVRKZNNJN-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.14
Rot. Bonds7

About 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide

1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide (PubChem CID 123707798) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
PubChem CID123707798
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC4)cc3)cc2)CC1
InChIInChI=1S/C25H31N5O/c1-29-12-14-30(15-13-29)18-20-4-8-22(9-5-20)21-6-2-19(3-7-21)16-23(17-26)28-24(31)25(27)10-11-25/h2-9,23H,10-16,18,27H2,1H3,(H,28,31)
InChIKeyWNPUJAVRKZNNJN-UHFFFAOYSA-N
XLogP2.14
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide (CID 123707798) is 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CC(C#N)NC(=O)C4(N)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is WNPUJAVRKZNNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-29-12-14-30(15-13-29)18-20-4-8-22(9-5-20)21-6-2-19(3-7-21)16-23(17-26)28-24(31)25(27)10-11-25/h2-9,23H,10-16,18,27H2,1H3,(H,28,31).
What are the key properties of 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-cyano-2-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123707798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).