N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide

C38H46N6O4 — CID 16739397

About N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide

N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide (PubChem CID 16739397) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
• PubChem CID: 16739397
• Molecular Formula: C38H46N6O4
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.36
• IUPAC Name: N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
• SMILES: CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)cc2)c(C(=O)N(C)C)c1
• InChI: InChI=1S/C38H46N6O4/c1-5-29(6-2)40-38(47)41-31-14-19-35(34(24-31)37(46)42(3)4)48-33-17-12-30(13-18-33)39-36(45)28-10-15-32(16-11-28)44-23-20-27(26-44)25-43-21-8-7-9-22-43/h10-20,23-24,26,29H,5-9,21-22,25H2,1-4H3,(H,39,45)(H2,40,41,47)
• InChIKey: FKXZHPAHKMSEFS-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?

The IUPAC name of N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide (CID 16739397) is N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide.

What is the SMILES notation for N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?

The canonical SMILES for N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ccc(CN5CCCCC5)c4)cc3)cc2)c(C(=O)N(C)C)c1.

What is the InChIKey of N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?

The InChIKey is FKXZHPAHKMSEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4/c1-5-29(6-2)40-38(47)41-31-14-19-35(34(24-31)37(46)42(3)4)48-33-17-12-30(13-18-33)39-36(45)28-10-15-32(16-11-28)44-23-20-27(26-44)25-43-21-8-7-9-22-43/h10-20,23-24,26,29H,5-9,21-22,25H2,1-4H3,(H,39,45)(H2,40,41,47).

What are the key properties of N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide?

N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide has a molecular weight of 650.82 g/mol, XLogP of 7.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide is sourced from PubChem (CID 16739397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).