N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

C29H32N6 — CID 143849331

IUPACN-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCCN6)nc54)c3)cc2)[nH]1
InChIInChI=1S/C29H32N6/c1-2-14-30-18-27-32-17-26(33-27)20-8-6-19(7-9-20)21-10-12-23-22(16-21)11-13-24-28(23)35-29(34-24)25-5-3-4-15-31-25/h6-13,16-17,25,30-31H,2-5,14-15,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeyQGHHEGTWOHQRDS-VWLOTQADSA-N
MW464.62 g/mol
LogP6.09
Rot. Bonds7

About N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine

N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 143849331) has the molecular formula C29H32N6 and a molecular weight of 464.62 g/mol. Its IUPAC name is N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID143849331
Molecular FormulaC29H32N6
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC NameN-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCCN6)nc54)c3)cc2)[nH]1
InChIInChI=1S/C29H32N6/c1-2-14-30-18-27-32-17-26(33-27)20-8-6-19(7-9-20)21-10-12-23-22(16-21)11-13-24-28(23)35-29(34-24)25-5-3-4-15-31-25/h6-13,16-17,25,30-31H,2-5,14-15,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
InChIKeyQGHHEGTWOHQRDS-VWLOTQADSA-N
XLogP6.09
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-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

N-[[7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]propan-1-amine
CID 143849157
7-[4-methyl-2-[(2S)-pyrrolidin-2-yl]-1H-cyclodeca[d]imidazol-7-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 67477656
N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 138604818
N-[[5-[3-[4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849121
acetylene;N-[[5-[2-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849379
N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415094
2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 143630163
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(1R,3S,4S)-3-[5-[6-(2-pyrrolidin-2-yl-3H-benzo[e]benzimidazol-7-yl)naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 134270064
2-cyclopentyl-7-[4-[2-[(3R)-1,1-dimethylsilolan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole
CID 58427217
3-cyclopropyl-2-methyl-N-[[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine;methylcyclopropane
CID 144616136
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
N-[[5-[2-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 123743795

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 143849331) is N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CCCCN6)nc54)c3)cc2)[nH]1.
What is the InChIKey of N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is QGHHEGTWOHQRDS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N6/c1-2-14-30-18-27-32-17-26(33-27)20-8-6-19(7-9-20)21-10-12-23-22(16-21)11-13-24-28(23)35-29(34-24)25-5-3-4-15-31-25/h6-13,16-17,25,30-31H,2-5,14-15,18H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1.
What are the key properties of N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine?
N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 464.62 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 143849331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).