[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

C17H25ClN4O4 — CID 34519988

IUPAC[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C
InChIInChI=1S/C17H25ClN4O4/c1-8(2)13(20-17(19)25)16(24)22-21-15(23)11(5)26-14-9(3)6-12(18)7-10(14)4/h6-8,11,13H,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t11-,13-/m0/s1
InChIKeySGGAMEAXNVPZIP-AAEUAGOBSA-N
MW384.86 g/mol
LogP1.56
Rot. Bonds6

About [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 34519988) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID34519988
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C
InChIInChI=1S/C17H25ClN4O4/c1-8(2)13(20-17(19)25)16(24)22-21-15(23)11(5)26-14-9(3)6-12(18)7-10(14)4/h6-8,11,13H,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t11-,13-/m0/s1
InChIKeySGGAMEAXNVPZIP-AAEUAGOBSA-N
XLogP1.56
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
(2S)-2-(4-chloro-2,6-dimethylphenoxy)-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 34519138
N'-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]-2-methyl-5-methylsulfonylbenzohydrazide
CID 42910027
methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9095187
4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 41101544
(2R)-N-carbamoyl-2-(4-chloro-2-methylphenoxy)propanamide
CID 8709006
(2S)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-3-methylbutanamide
CID 34977565
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
3,5-dichloro-N'-[2-(3,4-dimethylphenoxy)propanoyl]benzohydrazide
CID 17169474

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (CID 34519988) is [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is Cc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C.
What is the InChIKey of [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is SGGAMEAXNVPZIP-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-8(2)13(20-17(19)25)16(24)22-21-15(23)11(5)26-14-9(3)6-12(18)7-10(14)4/h6-8,11,13H,1-5H3,(H,21,23)(H,22,24)(H3,19,20,25)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 384.86 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 34519988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).