methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate

C18H25N3O2 — CID 140998713

IUPACmethyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1Nc1cccc(C2=NCCN2C)c1
InChIInChI=1S/C18H25N3O2/c1-21-11-10-19-17(21)13-6-5-7-14(12-13)20-16-9-4-3-8-15(16)18(22)23-2/h5-7,12,15-16,20H,3-4,8-11H2,1-2H3
InChIKeyVKLMQTOOXJEGMG-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.52
Rot. Bonds4

About methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate

methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate (PubChem CID 140998713) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate
PubChem CID140998713
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Namemethyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1Nc1cccc(C2=NCCN2C)c1
InChIInChI=1S/C18H25N3O2/c1-21-11-10-19-17(21)13-6-5-7-14(12-13)20-16-9-4-3-8-15(16)18(22)23-2/h5-7,12,15-16,20H,3-4,8-11H2,1-2H3
InChIKeyVKLMQTOOXJEGMG-UHFFFAOYSA-N
XLogP2.52
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 70940291
methyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117303
cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117304
1-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 70940292
1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea
CID 70940371
methyl N-[3-[2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-pyridinyl]phenyl]carbamate
CID 71233268
3-[(2-methylcyclohexyl)amino]benzamide
CID 43202841
2-(3-ethoxyphenyl)-1-methyl-4,5-dihydroimidazole
CID 110540746
N-(2-methoxycyclohexyl)-3-(1,3-oxazol-5-yl)aniline
CID 60934839
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 145401868
2-methoxy-N-[3-[(2-methylcyclohexyl)amino]phenyl]acetamide
CID 43713084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate (CID 140998713) is methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1Nc1cccc(C2=NCCN2C)c1.
What is the InChIKey of methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate?
The InChIKey is VKLMQTOOXJEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-21-11-10-19-17(21)13-6-5-7-14(12-13)20-16-9-4-3-8-15(16)18(22)23-2/h5-7,12,15-16,20H,3-4,8-11H2,1-2H3.
What are the key properties of methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate?
methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 140998713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).