N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine

C20H27N5 — CID 53323743

IUPACN'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine
SMILESCc1ccnc(C(C)N(CCCCN)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H27N5/c1-15-9-11-22-19(13-15)16(2)25(12-6-5-10-21)14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-9,11,13,16H,5-6,10,12,14,21H2,1-2H3,(H,23,24)
InChIKeyVRGGKSBJOQZJCX-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.57
Rot. Bonds8

About N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine

N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine (PubChem CID 53323743) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine
PubChem CID53323743
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC NameN'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine
SMILESCc1ccnc(C(C)N(CCCCN)Cc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C20H27N5/c1-15-9-11-22-19(13-15)16(2)25(12-6-5-10-21)14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-9,11,13,16H,5-6,10,12,14,21H2,1-2H3,(H,23,24)
InChIKeyVRGGKSBJOQZJCX-UHFFFAOYSA-N
XLogP3.57
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine (CID 53323743) is N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine is Cc1ccnc(C(C)N(CCCCN)Cc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine?
The InChIKey is VRGGKSBJOQZJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-15-9-11-22-19(13-15)16(2)25(12-6-5-10-21)14-20-23-17-7-3-4-8-18(17)24-20/h3-4,7-9,11,13,16H,5-6,10,12,14,21H2,1-2H3,(H,23,24).
What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine?
N'-(1H-benzimidazol-2-ylmethyl)-N'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine has a molecular weight of 337.47 g/mol, XLogP of 3.57, 8 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'-[1-(4-methyl-2-pyridinyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 53323743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).