1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea

C25H31N5O3 — CID 86886147

IUPAC1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
SMILESCc1nc2ccccc2n1CCCNC(=O)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-19-28-22-10-5-6-11-23(22)30(19)13-7-12-26-25(32)27-18-21(20-8-3-2-4-9-20)24(31)29-14-16-33-17-15-29/h2-6,8-11,21H,7,12-18H2,1H3,(H2,26,27,32)
InChIKeyRMJFLSQEIIBJPC-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.68
Rot. Bonds8

About 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea

1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea (PubChem CID 86886147) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
PubChem CID86886147
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
SMILESCc1nc2ccccc2n1CCCNC(=O)NCC(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-19-28-22-10-5-6-11-23(22)30(19)13-7-12-26-25(32)27-18-21(20-8-3-2-4-9-20)24(31)29-14-16-33-17-15-29/h2-6,8-11,21H,7,12-18H2,1H3,(H2,26,27,32)
InChIKeyRMJFLSQEIIBJPC-UHFFFAOYSA-N
XLogP2.68
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 111618398
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-phenyl-3-pyridin-2-ylpropanamide
CID 110630505
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110630506
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110909997
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452
1-butyl-2-methyl-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine
CID 111150938
N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-phenylcyclopropane-1-carboxamide
CID 134036894
2-(2-methylbenzimidazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 848727
2-(4-chlorophenyl)-2-cyclopropyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 110309383
1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?
The IUPAC name of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea (CID 86886147) is 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea.
What is the SMILES notation for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?
The canonical SMILES for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea is Cc1nc2ccccc2n1CCCNC(=O)NCC(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?
The InChIKey is RMJFLSQEIIBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-19-28-22-10-5-6-11-23(22)30(19)13-7-12-26-25(32)27-18-21(20-8-3-2-4-9-20)24(31)29-14-16-33-17-15-29/h2-6,8-11,21H,7,12-18H2,1H3,(H2,26,27,32).
What are the key properties of 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea?
1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea has a molecular weight of 449.56 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea is sourced from PubChem (CID 86886147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).