(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide

C15H23N3O3 — CID 94453898

IUPAC(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)[C@H](C)N(C)CC(N)=O)c1
InChIInChI=1S/C15H23N3O3/c1-11-5-4-6-13(9-11)21-8-7-17-15(20)12(2)18(3)10-14(16)19/h4-6,9,12H,7-8,10H2,1-3H3,(H2,16,19)(H,17,20)/t12-/m0/s1
InChIKeyDEMRZKAHIGNYFV-LBPRGKRZSA-N
MW293.37 g/mol
LogP0.30
Rot. Bonds8

About (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide

(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 94453898) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID94453898
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)[C@H](C)N(C)CC(N)=O)c1
InChIInChI=1S/C15H23N3O3/c1-11-5-4-6-13(9-11)21-8-7-17-15(20)12(2)18(3)10-14(16)19/h4-6,9,12H,7-8,10H2,1-3H3,(H2,16,19)(H,17,20)/t12-/m0/s1
InChIKeyDEMRZKAHIGNYFV-LBPRGKRZSA-N
XLogP0.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 111750443
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 86918944
(2R)-2-(carbamoylamino)-3-methyl-N-[3-(3-methylphenoxy)propyl]butanamide
CID 35888216
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 76923611
2-(2-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 133219180
N-[2-(3-methylphenoxy)ethyl]-2-(propan-2-ylamino)acetamide
CID 54940324
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
(2S)-N-[2-(3-methylphenoxy)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 30722059
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
N,N-dimethyl-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 78818766
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2,3-dihydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 114344196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 94453898) is (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide is Cc1cccc(OCCNC(=O)[C@H](C)N(C)CC(N)=O)c1.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is DEMRZKAHIGNYFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-5-4-6-13(9-11)21-8-7-17-15(20)12(2)18(3)10-14(16)19/h4-6,9,12H,7-8,10H2,1-3H3,(H2,16,19)(H,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide?
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 293.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 94453898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).