N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide

C20H32N2O5 — CID 88863822

IUPACN-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide
SMILESC=CCCCCC(=O)N(CCCC1CO1)C(=O)N(CCCC1CO1)C(C)=O
InChIInChI=1S/C20H32N2O5/c1-3-4-5-6-11-19(24)22(13-8-10-18-15-27-18)20(25)21(16(2)23)12-7-9-17-14-26-17/h3,17-18H,1,4-15H2,2H3
InChIKeyPMBDRLYMGASREF-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.89
Rot. Bonds13

About N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide

N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide (PubChem CID 88863822) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide.

Molecular Properties

Compound NameN-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide
PubChem CID88863822
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC NameN-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide
SMILESC=CCCCCC(=O)N(CCCC1CO1)C(=O)N(CCCC1CO1)C(C)=O
InChIInChI=1S/C20H32N2O5/c1-3-4-5-6-11-19(24)22(13-8-10-18-15-27-18)20(25)21(16(2)23)12-7-9-17-14-26-17/h3,17-18H,1,4-15H2,2H3
InChIKeyPMBDRLYMGASREF-UHFFFAOYSA-N
XLogP2.89
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(oxiran-2-yl)propyl]-N-[3-(oxiran-2-yl)propyl-(pent-4-enylcarbamoyl)carbamoyl]acetamide
CID 130433833
2-non-8-enyloxirane
CID 86075301
2-oct-7-enyloxirane
CID 160591597
(E)-1-(3,5-ditert-butyl-4-hydroxyphenyl)-17-(oxiran-2-yl)heptadec-10-en-1-one;1-(3,5-ditert-butyl-4-hydroxyphenyl)undec-10-en-1-one;2-oct-7-enyloxirane
CID 158648417
N-pent-4-enyl-N-trimethylsilylacetamide
CID 10058602
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
[(2R,3S,4R,5S)-4-acetyloxy-2,5-bis(ethenyl)oxolan-3-yl] hept-6-enoate
CID 102412065
4-[methyl(undec-10-enoyl)amino]butanoic acid
CID 10016696
(4R)-4-hex-5-enyl-2,2-dimethyl-1,3-dioxolane
CID 124562439
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
ethyl N-hex-5-enyl-N-prop-1-en-2-ylcarbamate
CID 101149478

Frequently Asked Questions

What is the IUPAC name of N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide?
The IUPAC name of N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide (CID 88863822) is N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide.
What is the SMILES notation for N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide?
The canonical SMILES for N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide is C=CCCCCC(=O)N(CCCC1CO1)C(=O)N(CCCC1CO1)C(C)=O.
What is the InChIKey of N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide?
The InChIKey is PMBDRLYMGASREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-3-4-5-6-11-19(24)22(13-8-10-18-15-27-18)20(25)21(16(2)23)12-7-9-17-14-26-17/h3,17-18H,1,4-15H2,2H3.
What are the key properties of N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide?
N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide has a molecular weight of 380.49 g/mol, XLogP of 2.89, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[acetyl-[3-(oxiran-2-yl)propyl]carbamoyl]-N-[3-(oxiran-2-yl)propyl]hept-6-enamide is sourced from PubChem (CID 88863822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).