N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide

C31H34N4O — CID 73031789

IUPACN-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESC#Cc1ccc2c(c1)nc(C(C(C)C)N(CCCN)C(=O)c1ccc(C)cc1)n2Cc1ccccc1
InChIInChI=1S/C31H34N4O/c1-5-24-14-17-28-27(20-24)33-30(35(28)21-25-10-7-6-8-11-25)29(22(2)3)34(19-9-18-32)31(36)26-15-12-23(4)13-16-26/h1,6-8,10-17,20,22,29H,9,18-19,21,32H2,2-4H3
InChIKeyDCFCJPNUTQSCBS-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.56
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide (PubChem CID 73031789) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
PubChem CID73031789
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC NameN-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide
SMILESC#Cc1ccc2c(c1)nc(C(C(C)C)N(CCCN)C(=O)c1ccc(C)cc1)n2Cc1ccccc1
InChIInChI=1S/C31H34N4O/c1-5-24-14-17-28-27(20-24)33-30(35(28)21-25-10-7-6-8-11-25)29(22(2)3)34(19-9-18-32)31(36)26-15-12-23(4)13-16-26/h1,6-8,10-17,20,22,29H,9,18-19,21,32H2,2-4H3
InChIKeyDCFCJPNUTQSCBS-UHFFFAOYSA-N
XLogP5.56
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide (CID 73031789) is N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide is C#Cc1ccc2c(c1)nc(C(C(C)C)N(CCCN)C(=O)c1ccc(C)cc1)n2Cc1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide?
The InChIKey is DCFCJPNUTQSCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O/c1-5-24-14-17-28-27(20-24)33-30(35(28)21-25-10-7-6-8-11-25)29(22(2)3)34(19-9-18-32)31(36)26-15-12-23(4)13-16-26/h1,6-8,10-17,20,22,29H,9,18-19,21,32H2,2-4H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide has a molecular weight of 478.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(1-benzyl-5-ethynylbenzimidazol-2-yl)-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 73031789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).