(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide

C25H34N4O6 — CID 174508609

IUPAC(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide
SMILESCOc1ccc(CCNC(=O)N[C@@H](CCCCCC(=O)Nc2ccccc2)C(=O)NO)cc1OC
InChIInChI=1S/C25H34N4O6/c1-34-21-14-13-18(17-22(21)35-2)15-16-26-25(32)28-20(24(31)29-33)11-7-4-8-12-23(30)27-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17,20,33H,4,7-8,11-12,15-16H2,1-2H3,(H,27,30)(H,29,31)(H2,26,28,32)/t20-/m0/s1
InChIKeyRNEDIFJKGNKBJB-FQEVSTJZSA-N
MW486.57 g/mol
LogP3.01
Rot. Bonds14

About (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide

(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide (PubChem CID 174508609) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide
PubChem CID174508609
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide
SMILESCOc1ccc(CCNC(=O)N[C@@H](CCCCCC(=O)Nc2ccccc2)C(=O)NO)cc1OC
InChIInChI=1S/C25H34N4O6/c1-34-21-14-13-18(17-22(21)35-2)15-16-26-25(32)28-20(24(31)29-33)11-7-4-8-12-23(30)27-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17,20,33H,4,7-8,11-12,15-16H2,1-2H3,(H,27,30)(H,29,31)(H2,26,28,32)/t20-/m0/s1
InChIKeyRNEDIFJKGNKBJB-FQEVSTJZSA-N
XLogP3.01
TPSA138.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-benzhydryl-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 41327613
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42704114
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 25489004
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide?
The IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide (CID 174508609) is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide.
What is the SMILES notation for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide?
The canonical SMILES for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide is COc1ccc(CCNC(=O)N[C@@H](CCCCCC(=O)Nc2ccccc2)C(=O)NO)cc1OC.
What is the InChIKey of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide?
The InChIKey is RNEDIFJKGNKBJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-34-21-14-13-18(17-22(21)35-2)15-16-26-25(32)28-20(24(31)29-33)11-7-4-8-12-23(30)27-19-9-5-3-6-10-19/h3,5-6,9-10,13-14,17,20,33H,4,7-8,11-12,15-16H2,1-2H3,(H,27,30)(H,29,31)(H2,26,28,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide?
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide has a molecular weight of 486.57 g/mol, XLogP of 3.01, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-N-hydroxy-N'-phenyloctanediamide is sourced from PubChem (CID 174508609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).