N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide

C19H26N2O4 — CID 145438034

IUPACN-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide
SMILESC=CCCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)NOC
InChIInChI=1S/C19H26N2O4/c1-4-6-9-13-25-14-15-11-7-8-12-16(15)18(22)20-17(10-5-2)19(23)21-24-3/h4-5,7-8,11-12,17H,1-2,6,9-10,13-14H2,3H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyOPEGCCNRYNQQDT-KRWDZBQOSA-N
MW346.43 g/mol
LogP2.52
Rot. Bonds12

About N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide

N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide (PubChem CID 145438034) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide
PubChem CID145438034
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide
SMILESC=CCCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)NOC
InChIInChI=1S/C19H26N2O4/c1-4-6-9-13-25-14-15-11-7-8-12-16(15)18(22)20-17(10-5-2)19(23)21-24-3/h4-5,7-8,11-12,17H,1-2,6,9-10,13-14H2,3H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyOPEGCCNRYNQQDT-KRWDZBQOSA-N
XLogP2.52
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[methoxy(methyl)amino]-1-oxopent-4-en-2-yl]-2-(2-prop-2-enoxyethoxymethyl)benzamide
CID 145437842
ethane;methyl 2-(4-prop-2-enoxybutoxymethyl)benzoate
CID 145437949
methyl 2-(2-prop-2-enoxyethoxymethyl)benzoate
CID 145437677
2-[[2-[2-(methylamino)ethyl]benzoyl]amino]pent-4-enoic acid
CID 104548190
methyl 3-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]propanoate
CID 43623509
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
undec-10-enyl 2-[(2-fluorobenzoyl)amino]propanoate
CID 6424547
undec-10-enyl 2-[(2-bromobenzoyl)amino]propanoate
CID 6425548
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
methyl 3-bromo-4-(pent-4-enoxymethyl)benzoate
CID 102765569
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
CID 20788800
2-[(4-amino-2-methoxybenzoyl)amino]pent-4-enoic acid
CID 107207977

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide?
The IUPAC name of N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide (CID 145438034) is N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide?
The canonical SMILES for N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide is C=CCCCOCc1ccccc1C(=O)N[C@@H](CC=C)C(=O)NOC.
What is the InChIKey of N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide?
The InChIKey is OPEGCCNRYNQQDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-6-9-13-25-14-15-11-7-8-12-16(15)18(22)20-17(10-5-2)19(23)21-24-3/h4-5,7-8,11-12,17H,1-2,6,9-10,13-14H2,3H3,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide?
N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide has a molecular weight of 346.43 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(methoxyamino)-1-oxopent-4-en-2-yl]-2-(pent-4-enoxymethyl)benzamide is sourced from PubChem (CID 145438034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).