N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine

C30H38N6O2 — CID 68821853

IUPACN-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine
SMILESCc1cccc(C(OCCOCc2ccccc2)n2c(NC3CCN(CCN)CC3)nc3ccccc32)n1
InChIInChI=1S/C30H38N6O2/c1-23-8-7-12-27(32-23)29(38-21-20-37-22-24-9-3-2-4-10-24)36-28-13-6-5-11-26(28)34-30(36)33-25-14-17-35(18-15-25)19-16-31/h2-13,25,29H,14-22,31H2,1H3,(H,33,34)
InChIKeyFLWJOGQIGWFRKH-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.36
Rot. Bonds12

About N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine

N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine (PubChem CID 68821853) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine
PubChem CID68821853
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine
SMILESCc1cccc(C(OCCOCc2ccccc2)n2c(NC3CCN(CCN)CC3)nc3ccccc32)n1
InChIInChI=1S/C30H38N6O2/c1-23-8-7-12-27(32-23)29(38-21-20-37-22-24-9-3-2-4-10-24)36-28-13-6-5-11-26(28)34-30(36)33-25-14-17-35(18-15-25)19-16-31/h2-13,25,29H,14-22,31H2,1H3,(H,33,34)
InChIKeyFLWJOGQIGWFRKH-UHFFFAOYSA-N
XLogP4.36
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine
CID 511008
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[1-(6-bromo-2-pyridinyl)ethoxymethyl]benzimidazol-2-amine
CID 22711790
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2,4-dimethyl-1,3-oxazol-5-yl)methyl]benzimidazol-2-amine
CID 22343470
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(2-methyl-1,3-oxazol-4-yl)methyl]benzimidazol-2-amine
CID 22343536
1-(2-ethoxyethyl)-N-[1-(2-ethoxyethyl)piperidin-4-yl]benzimidazol-2-amine
CID 15718965
N-[1-(3-aminopropyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine
CID 12891742
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 22343514
N-[1-(4-aminobutyl)piperidin-4-yl]-1-[(4-fluorophenyl)methyl]benzimidazol-2-amine;trihydrochloride
CID 156621011
1-[(4-fluorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]benzimidazol-2-amine;hydrochloride
CID 45260440
4-[[1-[ethoxy(quinolin-8-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylic acid
CID 91438480
1-benzyl-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]benzimidazol-2-amine;dihydrochloride
CID 23345124
tert-butyl 4-[[1-[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22711809

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine?
The IUPAC name of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine (CID 68821853) is N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine.
What is the SMILES notation for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine?
The canonical SMILES for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine is Cc1cccc(C(OCCOCc2ccccc2)n2c(NC3CCN(CCN)CC3)nc3ccccc32)n1.
What is the InChIKey of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine?
The InChIKey is FLWJOGQIGWFRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-23-8-7-12-27(32-23)29(38-21-20-37-22-24-9-3-2-4-10-24)36-28-13-6-5-11-26(28)34-30(36)33-25-14-17-35(18-15-25)19-16-31/h2-13,25,29H,14-22,31H2,1H3,(H,33,34).
What are the key properties of N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine?
N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine has a molecular weight of 514.67 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminoethyl)piperidin-4-yl]-1-[(6-methyl-2-pyridinyl)-(2-phenylmethoxyethoxy)methyl]benzimidazol-2-amine is sourced from PubChem (CID 68821853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).