N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide

C31H45N5O2 — CID 23798980

About N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide

N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 23798980) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 23798980
• Molecular Formula: C31H45N5O2
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.36
• IUPAC Name: N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
• SMILES: CN1CCN(c2ccc(-c3cccc(CN(CCCN)C(=O)C4CC4)c3)cc2NC(=O)CC(C)(C)C)CC1
• InChI: InChI=1S/C31H45N5O2/c1-31(2,3)21-29(37)33-27-20-26(11-12-28(27)35-17-15-34(4)16-18-35)25-8-5-7-23(19-25)22-36(14-6-13-32)30(38)24-9-10-24/h5,7-8,11-12,19-20,24H,6,9-10,13-18,21-22,32H2,1-4H3,(H,33,37)
• InChIKey: VRBPUQGGXRUBDO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide (CID 23798980) is N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide is CN1CCN(c2ccc(-c3cccc(CN(CCCN)C(=O)C4CC4)c3)cc2NC(=O)CC(C)(C)C)CC1.

What is the InChIKey of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide?

The InChIKey is VRBPUQGGXRUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-31(2,3)21-29(37)33-27-20-26(11-12-28(27)35-17-15-34(4)16-18-35)25-8-5-7-23(19-25)22-36(14-6-13-32)30(38)24-9-10-24/h5,7-8,11-12,19-20,24H,6,9-10,13-18,21-22,32H2,1-4H3,(H,33,37).

What are the key properties of N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide?

N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 519.73 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 23798980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).