2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

C21H31ClN4O5 — CID 72826461

IUPAC2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCC1)C(C)(C)C
InChIInChI=1S/C21H31ClN4O5/c1-21(2,3)18(19(28)26(12-17(27)25-30)11-13-6-5-7-13)24-20(29)23-15-10-14(22)8-9-16(15)31-4/h8-10,13,18,30H,5-7,11-12H2,1-4H3,(H,25,27)(H2,23,24,29)
InChIKeyNVFKPDWYPHRGEL-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.02
Rot. Bonds8

About 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide

2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 72826461) has the molecular formula C21H31ClN4O5 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID72826461
Molecular FormulaC21H31ClN4O5
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC Name2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCC1)C(C)(C)C
InChIInChI=1S/C21H31ClN4O5/c1-21(2,3)18(19(28)26(12-17(27)25-30)11-13-6-5-7-13)24-20(29)23-15-10-14(22)8-9-16(15)31-4/h8-10,13,18,30H,5-7,11-12H2,1-4H3,(H,25,27)(H2,23,24,29)
InChIKeyNVFKPDWYPHRGEL-UHFFFAOYSA-N
XLogP3.02
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 72782718
(2S)-N-(2-cyclopentylethyl)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 11420377
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 91270130
N-(5-chloro-2-methoxyphenyl)-2-[methyl(piperidin-4-ylmethyl)amino]acetamide
CID 119929559
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049502
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
1-[1-(1-adamantyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 108875476
N-(5-chloro-2-methoxyphenyl)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 8001433

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 72826461) is 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is COc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCC1)C(C)(C)C.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is NVFKPDWYPHRGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O5/c1-21(2,3)18(19(28)26(12-17(27)25-30)11-13-6-5-7-13)24-20(29)23-15-10-14(22)8-9-16(15)31-4/h8-10,13,18,30H,5-7,11-12H2,1-4H3,(H,25,27)(H2,23,24,29).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 454.96 g/mol, XLogP of 3.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 72826461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).