1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine

C33H50N6 — CID 146626870

IUPAC1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
SMILESCCCC(c1nc2cc(CN3CCC(c4ccccc4)(N(C)C)CC3)ccc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H50N6/c1-7-12-31(38-22-25(3)34-26(4)23-38)32-35-29-21-27(15-16-30(29)39(32)8-2)24-37-19-17-33(18-20-37,36(5)6)28-13-10-9-11-14-28/h9-11,13-16,21,25-26,31,34H,7-8,12,17-20,22-24H2,1-6H3/t25-,26+,31?
InChIKeyJGVMJSMBXGYNNF-PUEMECIWSA-N
MW530.81 g/mol
LogP5.63
Rot. Bonds9

About 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine

1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine (PubChem CID 146626870) has the molecular formula C33H50N6 and a molecular weight of 530.81 g/mol. Its IUPAC name is 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
PubChem CID146626870
Molecular FormulaC33H50N6
Molecular Weight530.81 g/mol
Exact Mass530.41
IUPAC Name1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
SMILESCCCC(c1nc2cc(CN3CCC(c4ccccc4)(N(C)C)CC3)ccc2n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H50N6/c1-7-12-31(38-22-25(3)34-26(4)23-38)32-35-29-21-27(15-16-30(29)39(32)8-2)24-37-19-17-33(18-20-37,36(5)6)28-13-10-9-11-14-28/h9-11,13-16,21,25-26,31,34H,7-8,12,17-20,22-24H2,1-6H3/t25-,26+,31?
InChIKeyJGVMJSMBXGYNNF-PUEMECIWSA-N
XLogP5.63
TPSA39.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.81
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(dimethylamino)-1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-1-ethylbenzimidazol-5-yl]methyl]piperidin-4-yl]phenol
CID 146659822
1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 146328290
3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
CID 155408351
3-[4-(dimethylamino)-1-[[3-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]quinoxalin-6-yl]methyl]piperidin-4-yl]phenol
CID 155408493
3-[4-(dimethylamino)-1-[[2-[1-(3,5-dimethylpiperazin-1-yl)butyl]quinolin-6-yl]methyl]piperidin-4-yl]phenol
CID 155416530
N,N-dimethyl-4-phenyl-1-[[2-[(1R)-1-piperazin-1-ylbutyl]-3-propylimidazo[4,5-b]pyridin-6-yl]methyl]piperidin-4-amine
CID 146328349
3-[4-(dimethylamino)-1-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridin-6-yl]piperidin-4-yl]phenol
CID 146328438
2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridine
CID 146328470
6-[4-(dimethylamino)-4-(3-hydroxyphenyl)piperidin-1-yl]-2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazoline-7-carboxamide
CID 152667935
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
CID 148933490
3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
CID 146626874
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine?
The IUPAC name of 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine (CID 146626870) is 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine.
What is the SMILES notation for 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine?
The canonical SMILES for 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine is CCCC(c1nc2cc(CN3CCC(c4ccccc4)(N(C)C)CC3)ccc2n1CC)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine?
The InChIKey is JGVMJSMBXGYNNF-PUEMECIWSA-N. The full InChI is InChI=1S/C33H50N6/c1-7-12-31(38-22-25(3)34-26(4)23-38)32-35-29-21-27(15-16-30(29)39(32)8-2)24-37-19-17-33(18-20-37,36(5)6)28-13-10-9-11-14-28/h9-11,13-16,21,25-26,31,34H,7-8,12,17-20,22-24H2,1-6H3/t25-,26+,31?.
What are the key properties of 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine?
1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine has a molecular weight of 530.81 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine is sourced from PubChem (CID 146626870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).