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

C22H33ClN4O5 — CID 72782718

IUPAC2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIInChI=1S/C22H33ClN4O5/c1-22(2,3)19(25-21(30)24-16-11-15(23)9-10-17(16)32-4)20(29)27(13-18(28)26-31)12-14-7-5-6-8-14/h9-11,14,19,31H,5-8,12-13H2,1-4H3,(H,26,28)(H2,24,25,30)
InChIKeyYQRHKNFCZTXWJA-UHFFFAOYSA-N
MW468.98 g/mol
LogP3.41
Rot. Bonds8

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

2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (PubChem CID 72782718) has the molecular formula C22H33ClN4O5 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
PubChem CID72782718
Molecular FormulaC22H33ClN4O5
Molecular Weight468.98 g/mol
Exact Mass468.21
IUPAC Name2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
SMILESCOc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIInChI=1S/C22H33ClN4O5/c1-22(2,3)19(25-21(30)24-16-11-15(23)9-10-17(16)32-4)20(29)27(13-18(28)26-31)12-14-7-5-6-8-14/h9-11,14,19,31H,5-8,12-13H2,1-4H3,(H,26,28)(H2,24,25,30)
InChIKeyYQRHKNFCZTXWJA-UHFFFAOYSA-N
XLogP3.41
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.41
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-(cyclobutylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 72826461
(2S)-N-(2-cyclopentylethyl)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 11420377
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide
CID 11408295
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 91270130
(2S)-N-(cyclobutylmethyl)-2-[(2,5-difluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3-methylbutanamide
CID 11200762
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500
N-(5-chloro-2-methoxyphenyl)-2-[methyl(piperidin-4-ylmethyl)amino]acetamide
CID 119929559
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
N-(5-chloro-2-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 60842124
N-(5-chloro-2-methoxyphenyl)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 8001433
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049502
N-(5-chloro-2-methoxyphenyl)-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
CID 60563453

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide (CID 72782718) is 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is COc1ccc(Cl)cc1NC(=O)NC(C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
The InChIKey is YQRHKNFCZTXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O5/c1-22(2,3)19(25-21(30)24-16-11-15(23)9-10-17(16)32-4)20(29)27(13-18(28)26-31)12-14-7-5-6-8-14/h9-11,14,19,31H,5-8,12-13H2,1-4H3,(H,26,28)(H2,24,25,30).
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide?
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide has a molecular weight of 468.98 g/mol, XLogP of 3.41, 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-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 72782718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).