N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide

C27H49NO3 — CID 88736763

IUPACN,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide
SMILESCCCCCCCCCCCCCCCCC=CC(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)28(21-26(2)23-30-26)22-27(3)24-31-27/h19-20H,4-18,21-24H2,1-3H3
InChIKeyNBUUDPRTPVMKNN-UHFFFAOYSA-N
MW435.69 g/mol
LogP6.82
Rot. Bonds20

About N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide

N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide (PubChem CID 88736763) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide.

Molecular Properties

Compound NameN,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide
PubChem CID88736763
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC NameN,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide
SMILESCCCCCCCCCCCCCCCCC=CC(=O)N(CC1(C)CO1)CC1(C)CO1
InChIInChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)28(21-26(2)23-30-26)22-27(3)24-31-27/h19-20H,4-18,21-24H2,1-3H3
InChIKeyNBUUDPRTPVMKNN-UHFFFAOYSA-N
XLogP6.82
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N-bis(oxiran-2-ylmethyl)dec-2-enamide
CID 88736405
N-ethyl-N-propyldec-2-enamide
CID 123659477
N,N-dimethylpentadec-2-enamide
CID 123899063
N-[2-(diethylamino)ethyl]-N-ethyldec-2-enamide
CID 123248308
gold;non-3-en-2-one
CID 159452579
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
CID 173410537
CID 173410537
non-2-enoyl fluoride
CID 85320706
acetic acid;(E)-tetradec-7-ene
CID 174697247
trideca-2,6-dienamide
CID 163862607
2-[(Z)-tetradec-3-en-2-yl]oxirane-2-carboxylic acid
CID 88797106

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide?
The IUPAC name of N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide (CID 88736763) is N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide.
What is the SMILES notation for N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide?
The canonical SMILES for N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide is CCCCCCCCCCCCCCCCC=CC(=O)N(CC1(C)CO1)CC1(C)CO1.
What is the InChIKey of N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide?
The InChIKey is NBUUDPRTPVMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)28(21-26(2)23-30-26)22-27(3)24-31-27/h19-20H,4-18,21-24H2,1-3H3.
What are the key properties of N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide?
N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide has a molecular weight of 435.69 g/mol, XLogP of 6.82, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-methyloxiran-2-yl)methyl]nonadec-2-enamide is sourced from PubChem (CID 88736763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).