3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea

C21H26N6O — CID 59694175

IUPAC3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
SMILESNC(=O)NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N6O/c22-21(28)24-12-5-13-27(14-19-25-16-8-1-2-9-17(16)26-19)18-10-3-6-15-7-4-11-23-20(15)18/h1-2,4,7-9,11,18H,3,5-6,10,12-14H2,(H,25,26)(H3,22,24,28)
InChIKeyRWKIYAQSJPIZLR-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.90
Rot. Bonds7

About 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea

3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea (PubChem CID 59694175) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea.

Molecular Properties

Compound Name3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
PubChem CID59694175
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
SMILESNC(=O)NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H26N6O/c22-21(28)24-12-5-13-27(14-19-25-16-8-1-2-9-17(16)26-19)18-10-3-6-15-7-4-11-23-20(15)18/h1-2,4,7-9,11,18H,3,5-6,10,12-14H2,(H,25,26)(H3,22,24,28)
InChIKeyRWKIYAQSJPIZLR-UHFFFAOYSA-N
XLogP2.90
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
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 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea?
The IUPAC name of 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea (CID 59694175) is 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea.
What is the SMILES notation for 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea?
The canonical SMILES for 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea is NC(=O)NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea?
The InChIKey is RWKIYAQSJPIZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c22-21(28)24-12-5-13-27(14-19-25-16-8-1-2-9-17(16)26-19)18-10-3-6-15-7-4-11-23-20(15)18/h1-2,4,7-9,11,18H,3,5-6,10,12-14H2,(H,25,26)(H3,22,24,28).
What are the key properties of 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea?
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea has a molecular weight of 378.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea is sourced from PubChem (CID 59694175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).