(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide

C17H27N3O3 — CID 36748896

IUPAC(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
SMILESCc1ccc(OCCNC(=O)[C@@H](CC(C)C)NC(N)=O)c(C)c1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14(20-17(18)22)16(21)19-7-8-23-15-6-5-12(3)10-13(15)4/h5-6,10-11,14H,7-9H2,1-4H3,(H,19,21)(H3,18,20,22)/t14-/m1/s1
InChIKeyYVBZWPXKWNCSIN-CQSZACIVSA-N
MW321.42 g/mol
LogP1.88
Rot. Bonds8

About (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide

(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide (PubChem CID 36748896) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
PubChem CID36748896
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
SMILESCc1ccc(OCCNC(=O)[C@@H](CC(C)C)NC(N)=O)c(C)c1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-14(20-17(18)22)16(21)19-7-8-23-15-6-5-12(3)10-13(15)4/h5-6,10-11,14H,7-9H2,1-4H3,(H,19,21)(H3,18,20,22)/t14-/m1/s1
InChIKeyYVBZWPXKWNCSIN-CQSZACIVSA-N
XLogP1.88
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
CID 8934238
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
3-(2,4-dimethylphenoxy)-N-(2-hydroxy-4-methylpentyl)propanamide
CID 103771125
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-ethylphenoxy)propanamide
CID 133239783
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
2-(2,5-dimethylphenoxy)ethyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 2537471
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxybenzamide
CID 31448668
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039713
N-(3-aminobutyl)-3-(2,4-dimethylphenoxy)propanamide;hydrochloride
CID 119497520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide (CID 36748896) is (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide is Cc1ccc(OCCNC(=O)[C@@H](CC(C)C)NC(N)=O)c(C)c1.
What is the InChIKey of (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide?
The InChIKey is YVBZWPXKWNCSIN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-14(20-17(18)22)16(21)19-7-8-23-15-6-5-12(3)10-13(15)4/h5-6,10-11,14H,7-9H2,1-4H3,(H,19,21)(H3,18,20,22)/t14-/m1/s1.
What are the key properties of (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide?
(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide has a molecular weight of 321.42 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide is sourced from PubChem (CID 36748896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).