3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide

C30H37N9O2 — CID 59862641

About 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide

3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 59862641) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 59862641
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc(CN(C)CCCCNC(=O)Nc2cc(C(=O)NCc3ccccn3)cc(-c3nnnn3C)c2)cc1C
• InChI: InChI=1S/C30H37N9O2/c1-21-10-11-23(15-22(21)2)20-38(3)14-8-7-13-32-30(41)34-27-17-24(28-35-36-37-39(28)4)16-25(18-27)29(40)33-19-26-9-5-6-12-31-26/h5-6,9-12,15-18H,7-8,13-14,19-20H2,1-4H3,(H,33,40)(H2,32,34,41)
• InChIKey: YBNICCLFSGRCPQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 129.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 59862641) is 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(CN(C)CCCCNC(=O)Nc2cc(C(=O)NCc3ccccn3)cc(-c3nnnn3C)c2)cc1C.

What is the InChIKey of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is YBNICCLFSGRCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-21-10-11-23(15-22(21)2)20-38(3)14-8-7-13-32-30(41)34-27-17-24(28-35-36-37-39(28)4)16-25(18-27)29(40)33-19-26-9-5-6-12-31-26/h5-6,9-12,15-18H,7-8,13-14,19-20H2,1-4H3,(H,33,40)(H2,32,34,41).

What are the key properties of 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide?

3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 555.69 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,4-dimethylphenyl)methyl-methylamino]butylcarbamoylamino]-5-(1-methyltetrazol-5-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 59862641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).