1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

C22H33N5O2 — CID 55770196

IUPAC1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc(C(NC(=O)NCCCNC2CCCCC2)c2nccn2C)c1
InChIInChI=1S/C22H33N5O2/c1-27-15-14-24-21(27)20(17-8-6-11-19(16-17)29-2)26-22(28)25-13-7-12-23-18-9-4-3-5-10-18/h6,8,11,14-16,18,20,23H,3-5,7,9-10,12-13H2,1-2H3,(H2,25,26,28)
InChIKeyMEGUYVWEAOSCJQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.13
Rot. Bonds9

About 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 55770196) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID55770196
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCOc1cccc(C(NC(=O)NCCCNC2CCCCC2)c2nccn2C)c1
InChIInChI=1S/C22H33N5O2/c1-27-15-14-24-21(27)20(17-8-6-11-19(16-17)29-2)26-22(28)25-13-7-12-23-18-9-4-3-5-10-18/h6,8,11,14-16,18,20,23H,3-5,7,9-10,12-13H2,1-2H3,(H2,25,26,28)
InChIKeyMEGUYVWEAOSCJQ-UHFFFAOYSA-N
XLogP3.13
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36524692
1-[2-(4-chlorophenoxy)ethyl]-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36506060
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 53499198
N-[3-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55533026
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 35662197
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1S)-1-phenylethyl]urea
CID 36515644
1-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[(1R)-1-phenylethyl]urea
CID 36515652
1-[2-(diethylamino)-2-phenylethyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55738633
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylcyclopropane-1-carboxamide
CID 51269204
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
1-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-[1-(3-methoxyphenyl)propan-2-yl]urea
CID 86943311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 55770196) is 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is COc1cccc(C(NC(=O)NCCCNC2CCCCC2)c2nccn2C)c1.
What is the InChIKey of 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is MEGUYVWEAOSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-27-15-14-24-21(27)20(17-8-6-11-19(16-17)29-2)26-22(28)25-13-7-12-23-18-9-4-3-5-10-18/h6,8,11,14-16,18,20,23H,3-5,7,9-10,12-13H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 399.54 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylamino)propyl]-3-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 55770196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).