N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide

C16H25N3O3 — CID 95168016

IUPACN-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
SMILESCC[C@](C)(O)CNC(=O)Nc1cccc(CN(C)C(C)=O)c1
InChIInChI=1S/C16H25N3O3/c1-5-16(3,22)11-17-15(21)18-14-8-6-7-13(9-14)10-19(4)12(2)20/h6-9,22H,5,10-11H2,1-4H3,(H2,17,18,21)/t16-/m0/s1
InChIKeyHWEVIRPODOYVLE-INIZCTEOSA-N
MW307.39 g/mol
LogP1.95
Rot. Bonds6

About N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide

N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide (PubChem CID 95168016) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
PubChem CID95168016
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC NameN-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
SMILESCC[C@](C)(O)CNC(=O)Nc1cccc(CN(C)C(C)=O)c1
InChIInChI=1S/C16H25N3O3/c1-5-16(3,22)11-17-15(21)18-14-8-6-7-13(9-14)10-19(4)12(2)20/h6-9,22H,5,10-11H2,1-4H3,(H2,17,18,21)/t16-/m0/s1
InChIKeyHWEVIRPODOYVLE-INIZCTEOSA-N
XLogP1.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450164
N-[[3-(butan-2-ylcarbamoylamino)phenyl]methyl]-N-methylacetamide
CID 47202792
1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
CID 111499054
N-[[3-(3,3-dimethylbutylamino)phenyl]methyl]-N-methylacetamide
CID 62950211
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
CID 113385188
N-[[3-[[(1S)-2-hydroxy-1-phenylethyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 56826961
ethyl 2-[[3-[[methyl(phenylmethoxycarbonyl)amino]methyl]phenyl]carbamoylamino]acetate
CID 67455942
1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177
5-[3-[[acetyl(methyl)amino]methyl]anilino]-5-oxopentanoic acid
CID 60941960

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide?
The IUPAC name of N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide (CID 95168016) is N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide is CC[C@](C)(O)CNC(=O)Nc1cccc(CN(C)C(C)=O)c1.
What is the InChIKey of N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide?
The InChIKey is HWEVIRPODOYVLE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-5-16(3,22)11-17-15(21)18-14-8-6-7-13(9-14)10-19(4)12(2)20/h6-9,22H,5,10-11H2,1-4H3,(H2,17,18,21)/t16-/m0/s1.
What are the key properties of N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide?
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide has a molecular weight of 307.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 95168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).