N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

C25H30N6O — CID 25266935

IUPACN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H30N6O/c1-18-14-22(29-13-11-23(15-29)30-12-3-4-19(30)2)9-10-24(18)28-25(32)20-5-7-21(8-6-20)31-17-26-16-27-31/h5-10,14,16-17,19,23H,3-4,11-13,15H2,1-2H3,(H,28,32)
InChIKeyKAYQBTYXKUYJFY-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.89
Rot. Bonds5

About N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide

N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 25266935) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID25266935
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC NameN-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H30N6O/c1-18-14-22(29-13-11-23(15-29)30-12-3-4-19(30)2)9-10-24(18)28-25(32)20-5-7-21(8-6-20)31-17-26-16-27-31/h5-10,14,16-17,19,23H,3-4,11-13,15H2,1-2H3,(H,28,32)
InChIKeyKAYQBTYXKUYJFY-UHFFFAOYSA-N
XLogP3.89
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 25266935) is N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is KAYQBTYXKUYJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-18-14-22(29-13-11-23(15-29)30-12-3-4-19(30)2)9-10-24(18)28-25(32)20-5-7-21(8-6-20)31-17-26-16-27-31/h5-10,14,16-17,19,23H,3-4,11-13,15H2,1-2H3,(H,28,32).
What are the key properties of N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 25266935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).