N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

C27H49NO — CID 4861763

IUPACN-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)NCCCCCCCCCCCCCCCC)CCC(C2)C1(C)C
InChIInChI=1S/C27H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(29)27-20-19-24(22-27)26(3,4)23(27)2/h24H,2,5-22H2,1,3-4H3,(H,28,29)
InChIKeyQEKDVOFPDGWLRZ-UHFFFAOYSA-N
MW403.70 g/mol
LogP7.97
Rot. Bonds16

About N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4861763) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4861763
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC NameN-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
SMILESC=C1C2(C(=O)NCCCCCCCCCCCCCCCC)CCC(C2)C1(C)C
InChIInChI=1S/C27H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(29)27-20-19-24(22-27)26(3,4)23(27)2/h24H,2,5-22H2,1,3-4H3,(H,28,29)
InChIKeyQEKDVOFPDGWLRZ-UHFFFAOYSA-N
XLogP7.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(1S,4S,5R,9S,10R,13R)-N-hexyl-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 24866273
7,7-dimethyl-3-methylidene-N-(2-methylpropyl)-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 44396005
5-(difluoromethylidene)-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 176327997
(1S,4S)-N-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 56746475
n-Octylbicyclo[2.2.1]heptane-2-carboxamide
CID 603656
5-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methylpyrrolidin-2-one;yttrium
CID 59043407
N-ethyl-2-propan-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 85877938
N-ethyl-5-methyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 89422368
(1R,2R,5R)-N-ethyl-5-methyl-2-(prop-1-en-2-yl)cyclohexanecarboxamide
CID 117831458
trans-(1S,2S)-N-ethyl-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 122582446
N-ethyl-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 122582448
N-butan-2-yl-5,5-dimethyl-2-prop-1-en-2-ylcyclohexane-1-carboxamide
CID 122582450

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide (CID 4861763) is N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is C=C1C2(C(=O)NCCCCCCCCCCCCCCCC)CCC(C2)C1(C)C.
What is the InChIKey of N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QEKDVOFPDGWLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(29)27-20-19-24(22-27)26(3,4)23(27)2/h24H,2,5-22H2,1,3-4H3,(H,28,29).
What are the key properties of N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide?
N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 403.70 g/mol, XLogP of 7.97, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4861763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).