1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea

C19H28ClN5O2 — CID 125435743

IUPAC1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea
SMILESCC[C@@H](CNC(=O)N(C)CCc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C19H28ClN5O2/c1-3-15(25-8-10-27-11-9-25)13-21-19(26)24(2)7-6-18-22-16-5-4-14(20)12-17(16)23-18/h4-5,12,15H,3,6-11,13H2,1-2H3,(H,21,26)(H,22,23)/t15-/m0/s1
InChIKeyHQIRHJHMDDUWNL-HNNXBMFYSA-N
MW393.92 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea

1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea (PubChem CID 125435743) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea.

Molecular Properties

Compound Name1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea
PubChem CID125435743
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea
SMILESCC[C@@H](CNC(=O)N(C)CCc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C19H28ClN5O2/c1-3-15(25-8-10-27-11-9-25)13-21-19(26)24(2)7-6-18-22-16-5-4-14(20)12-17(16)23-18/h4-5,12,15H,3,6-11,13H2,1-2H3,(H,21,26)(H,22,23)/t15-/m0/s1
InChIKeyHQIRHJHMDDUWNL-HNNXBMFYSA-N
XLogP2.51
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea with MolForge

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Related Compounds

N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-piperidin-1-ylbutanamide
CID 72932463
3-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-[(2S)-2-morpholin-4-ylpropyl]urea
CID 125441821
2-(6-chloro-1H-benzimidazol-2-yl)-N,N-dimethylethanamine
CID 64725128
6-chloro-N-[(2R)-2-morpholin-4-ylbutyl]quinolin-2-amine
CID 125441599
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[(2S)-1-methylpiperidin-2-yl]propanamide
CID 97197890
(3R)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 97145314
(2S)-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 125165861
2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]ethanamine
CID 99951577
3-[(2R)-2-imidazol-1-ylpropyl]-1-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methylurea
CID 125442242
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 57361833
2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 171916049
1-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3R)-1-propylpiperidin-3-yl]methyl]urea
CID 126432629

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea?
The IUPAC name of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea (CID 125435743) is 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea.
What is the SMILES notation for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea?
The canonical SMILES for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea is CC[C@@H](CNC(=O)N(C)CCc1nc2ccc(Cl)cc2[nH]1)N1CCOCC1.
What is the InChIKey of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea?
The InChIKey is HQIRHJHMDDUWNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28ClN5O2/c1-3-15(25-8-10-27-11-9-25)13-21-19(26)24(2)7-6-18-22-16-5-4-14(20)12-17(16)23-18/h4-5,12,15H,3,6-11,13H2,1-2H3,(H,21,26)(H,22,23)/t15-/m0/s1.
What are the key properties of 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea?
1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea has a molecular weight of 393.92 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-3-[(2S)-2-morpholin-4-ylbutyl]urea is sourced from PubChem (CID 125435743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).