N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide

C24H31N3O3 — CID 52519000

IUPACN-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C24H31N3O3/c1-18-9-6-7-14-22(18)30-16-15-25-24(29)26-20-11-8-10-19(17-20)23(28)27(2)21-12-4-3-5-13-21/h3-5,8,10-13,17-18,22H,6-7,9,14-16H2,1-2H3,(H2,25,26,29)/t18-,22-/m0/s1
InChIKeySCRVFBVYMVFLIT-AVRDEDQJSA-N
MW409.53 g/mol
LogP4.68
Rot. Bonds7

About N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide

N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide (PubChem CID 52519000) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
PubChem CID52519000
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C24H31N3O3/c1-18-9-6-7-14-22(18)30-16-15-25-24(29)26-20-11-8-10-19(17-20)23(28)27(2)21-12-4-3-5-13-21/h3-5,8,10-13,17-18,22H,6-7,9,14-16H2,1-2H3,(H2,25,26,29)/t18-,22-/m0/s1
InChIKeySCRVFBVYMVFLIT-AVRDEDQJSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
N-[3-[2-(2-methylcyclohexyl)oxyethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 47034767
3-(cyclohexanecarbonylamino)-N-methyl-N-phenylbenzamide
CID 17227771
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116378
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
CID 47034684
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946446
(2R)-N-[4-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]phenyl]oxolane-2-carboxamide
CID 124727206
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-N-methyl-N-phenylbenzamide
CID 87010500
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
1-[2-[3-[methyl(phenyl)carbamoyl]anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549335

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide?
The IUPAC name of N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide (CID 52519000) is N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide.
What is the SMILES notation for N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide?
The canonical SMILES for N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide is C[C@H]1CCCC[C@@H]1OCCNC(=O)Nc1cccc(C(=O)N(C)c2ccccc2)c1.
What is the InChIKey of N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide?
The InChIKey is SCRVFBVYMVFLIT-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18-9-6-7-14-22(18)30-16-15-25-24(29)26-20-11-8-10-19(17-20)23(28)27(2)21-12-4-3-5-13-21/h3-5,8,10-13,17-18,22H,6-7,9,14-16H2,1-2H3,(H2,25,26,29)/t18-,22-/m0/s1.
What are the key properties of N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide?
N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide has a molecular weight of 409.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide is sourced from PubChem (CID 52519000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).