(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide

C14H20ClN3O3 — CID 9297518

IUPAC(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3O3/c1-9(2)12(18-14(16)20)13(19)17-7-8-21-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1
InChIKeyQTLQLSYBPSYPHT-LBPRGKRZSA-N
MW313.79 g/mol
LogP1.53
Rot. Bonds7

About (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide

(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide (PubChem CID 9297518) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
PubChem CID9297518
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(N)=O)C(=O)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3O3/c1-9(2)12(18-14(16)20)13(19)17-7-8-21-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1
InChIKeyQTLQLSYBPSYPHT-LBPRGKRZSA-N
XLogP1.53
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.53
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

N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 134014648
(2R)-2-(carbamoylamino)-3-methyl-N-[3-(3-methylphenoxy)propyl]butanamide
CID 35888216
1-butan-2-yl-3-[2-(4-chlorophenoxy)ethyl]urea
CID 47216540
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119271547
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
2-chloro-N-[(2S)-1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 40718205
4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 18416233
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
ethyl 4-[3-(4-chlorophenoxy)propylamino]-4-oxo-2-propan-2-ylbutanoate
CID 70110338
1-[2-(4-chlorophenoxy)ethyl]-2-methylguanidine
CID 75532358
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide (CID 9297518) is (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide is CC(C)[C@H](NC(N)=O)C(=O)NCCOc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide?
The InChIKey is QTLQLSYBPSYPHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-9(2)12(18-14(16)20)13(19)17-7-8-21-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,17,19)(H3,16,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide?
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide has a molecular weight of 313.79 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide is sourced from PubChem (CID 9297518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).