1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea

C21H33N3O — CID 146025780

IUPAC1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
SMILESCc1cccc2c1CN(CCC1CCC(NC(=O)N(C)C)CC1)CC2
InChIInChI=1S/C21H33N3O/c1-16-5-4-6-18-12-14-24(15-20(16)18)13-11-17-7-9-19(10-8-17)22-21(25)23(2)3/h4-6,17,19H,7-15H2,1-3H3,(H,22,25)
InChIKeyDYVHHOWPDWNESM-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.57
Rot. Bonds4

About 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea

1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea (PubChem CID 146025780) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
PubChem CID146025780
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea
SMILESCc1cccc2c1CN(CCC1CCC(NC(=O)N(C)C)CC1)CC2
InChIInChI=1S/C21H33N3O/c1-16-5-4-6-18-12-14-24(15-20(16)18)13-11-17-7-9-19(10-8-17)22-21(25)23(2)3/h4-6,17,19H,7-15H2,1-3H3,(H,22,25)
InChIKeyDYVHHOWPDWNESM-UHFFFAOYSA-N
XLogP3.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea with MolForge

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Related Compounds

Vestipitant
CID 9832383
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
CID 2900185
1-Adamantan-1-yl-3-(1-benzyl-piperidin-4-yl)-urea
CID 2955557
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
1-[4-(Dimethylamino)-4-phenylcyclohexyl]-3-(3-phenylpropyl)urea;hydrochloride
CID 69218851
1,1-diethyl-3-[(2R,4R,7R)-6-methyl-6-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraen-4-yl]urea
CID 44275766
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclobutylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002996

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea (CID 146025780) is 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea is Cc1cccc2c1CN(CCC1CCC(NC(=O)N(C)C)CC1)CC2.
What is the InChIKey of 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
The InChIKey is DYVHHOWPDWNESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16-5-4-6-18-12-14-24(15-20(16)18)13-11-17-7-9-19(10-8-17)22-21(25)23(2)3/h4-6,17,19H,7-15H2,1-3H3,(H,22,25).
What are the key properties of 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea?
1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea has a molecular weight of 343.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]urea is sourced from PubChem (CID 146025780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).