N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine

C21H29N5 — CID 53318415

IUPACN'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine
SMILESCC(C)C(c1ccccn1)N(CCCCN)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5/c1-16(2)21(19-11-5-7-13-23-19)26(14-8-6-12-22)15-20-24-17-9-3-4-10-18(17)25-20/h3-5,7,9-11,13,16,21H,6,8,12,14-15,22H2,1-2H3,(H,24,25)
InChIKeyVTRPJUPDZLHKFJ-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.90
Rot. Bonds9

About N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine

N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine (PubChem CID 53318415) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine
PubChem CID53318415
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine
SMILESCC(C)C(c1ccccn1)N(CCCCN)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C21H29N5/c1-16(2)21(19-11-5-7-13-23-19)26(14-8-6-12-22)15-20-24-17-9-3-4-10-18(17)25-20/h3-5,7,9-11,13,16,21H,6,8,12,14-15,22H2,1-2H3,(H,24,25)
InChIKeyVTRPJUPDZLHKFJ-UHFFFAOYSA-N
XLogP3.90
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1H-benzimidazol-2-ylmethyl)-N'-(1-pyridin-2-ylpropyl)butane-1,4-diamine
CID 53325567
2-[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]-2-pyridin-2-ylethanol
CID 58997063
N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-pyridin-2-ylpropan-2-yl)butane-1,4-diamine
CID 53326309
N'-(1H-benzimidazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 115319140
N',N'-bis(1-pyridin-2-ylethyl)butane-1,4-diamine
CID 58997062
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
N'-(1H-benzimidazol-2-ylmethyl)-N'-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)butane-1,4-diamine;hydrochloride
CID 175826094
2-N-(1H-benzimidazol-2-ylmethyl)propane-1,2-diamine
CID 103389827
3-(1H-benzimidazol-2-yl)-N-(1-pyridin-2-ylethyl)propanamide
CID 43045567
N-(1H-benzimidazol-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 36516329
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038
N-(1-pyridin-2-ylethyl)-1H-benzimidazol-2-amine
CID 60724163

Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine (CID 53318415) is N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine is CC(C)C(c1ccccn1)N(CCCCN)Cc1nc2ccccc2[nH]1.
What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine?
The InChIKey is VTRPJUPDZLHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-16(2)21(19-11-5-7-13-23-19)26(14-8-6-12-22)15-20-24-17-9-3-4-10-18(17)25-20/h3-5,7,9-11,13,16,21H,6,8,12,14-15,22H2,1-2H3,(H,24,25).
What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine?
N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine has a molecular weight of 351.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-ylmethyl)-N'-(2-methyl-1-pyridin-2-ylpropyl)butane-1,4-diamine is sourced from PubChem (CID 53318415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).