N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide

C19H34N2O2 — CID 90810209

IUPACN-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide
SMILESC=CC(C)NCCCC(NC(=O)C(C(=C)C)C(C)CC)C(C)=O
InChIInChI=1S/C19H34N2O2/c1-8-14(5)18(13(3)4)19(23)21-17(16(7)22)11-10-12-20-15(6)9-2/h9,14-15,17-18,20H,2-3,8,10-12H2,1,4-7H3,(H,21,23)
InChIKeyXCEIXHMWBWRKDC-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.24
Rot. Bonds12

About N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide

N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide (PubChem CID 90810209) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide.

Molecular Properties

Compound NameN-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide
PubChem CID90810209
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC NameN-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide
SMILESC=CC(C)NCCCC(NC(=O)C(C(=C)C)C(C)CC)C(C)=O
InChIInChI=1S/C19H34N2O2/c1-8-14(5)18(13(3)4)19(23)21-17(16(7)22)11-10-12-20-15(6)9-2/h9,14-15,17-18,20H,2-3,8,10-12H2,1,4-7H3,(H,21,23)
InChIKeyXCEIXHMWBWRKDC-UHFFFAOYSA-N
XLogP3.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-difluoropropyl)but-3-en-2-amine
CID 130679907
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
(2R)-2-amino-3-methyl-N-[(3S)-2-oxohexan-3-yl]butanamide
CID 59277979
2-amino-3-[(2-methyl-3-oxobutyl)disulfanyl]-N-(2-oxoheptan-3-yl)propanamide
CID 155415650
3-[3-(1-hydroxybutan-2-ylamino)propyl]hex-5-en-2-one
CID 142168866
methyl N-[(3R)-2-oxoheptan-3-yl]carbamate
CID 58257437
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide
CID 118606214
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
2-oxoheptan-3-ylcarbamic acid
CID 87957715
2-(tert-butylamino)-N-(2-oxooctan-3-yl)heptanamide
CID 134332061
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756

Frequently Asked Questions

What is the IUPAC name of N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide?
The IUPAC name of N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide (CID 90810209) is N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide.
What is the SMILES notation for N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide?
The canonical SMILES for N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide is C=CC(C)NCCCC(NC(=O)C(C(=C)C)C(C)CC)C(C)=O.
What is the InChIKey of N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide?
The InChIKey is XCEIXHMWBWRKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-8-14(5)18(13(3)4)19(23)21-17(16(7)22)11-10-12-20-15(6)9-2/h9,14-15,17-18,20H,2-3,8,10-12H2,1,4-7H3,(H,21,23).
What are the key properties of N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide?
N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide has a molecular weight of 322.49 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(but-3-en-2-ylamino)-2-oxohexan-3-yl]-3-methyl-2-prop-1-en-2-ylpentanamide is sourced from PubChem (CID 90810209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).