N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide

C24H24N6O2 — CID 154732774

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide
SMILESCn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C24H24N6O2/c1-28-13-12-17(14-28)15-29(20-10-8-19(9-11-20)25-24(32)18-6-7-18)23(31)16-30-22-5-3-2-4-21(22)26-27-30/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,25,32)
InChIKeyDUFQFRYUZLXBJG-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.35
Rot. Bonds7

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 154732774) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID154732774
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide
SMILESCn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C24H24N6O2/c1-28-13-12-17(14-28)15-29(20-10-8-19(9-11-20)25-24(32)18-6-7-18)23(31)16-30-22-5-3-2-4-21(22)26-27-30/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,25,32)
InChIKeyDUFQFRYUZLXBJG-UHFFFAOYSA-N
XLogP3.35
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide (CID 154732774) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide is Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is DUFQFRYUZLXBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-28-13-12-17(14-28)15-29(20-10-8-19(9-11-20)25-24(32)18-6-7-18)23(31)16-30-22-5-3-2-4-21(22)26-27-30/h2-5,8-14,18H,6-7,15-16H2,1H3,(H,25,32).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[(1-methylpyrrol-3-yl)methyl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 154732774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).