N-heptan-2-yladamantane-1-carboxamide

C18H31NO — CID 4093732

IUPACN-heptan-2-yladamantane-1-carboxamide
SMILESCCCCCC(C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO/c1-3-4-5-6-13(2)19-17(20)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyCNSFAYTZMXBZRX-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.29
Rot. Bonds6

About N-heptan-2-yladamantane-1-carboxamide

N-heptan-2-yladamantane-1-carboxamide (PubChem CID 4093732) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-heptan-2-yladamantane-1-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yladamantane-1-carboxamide
PubChem CID4093732
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-heptan-2-yladamantane-1-carboxamide
SMILESCCCCCC(C)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO/c1-3-4-5-6-13(2)19-17(20)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,19,20)
InChIKeyCNSFAYTZMXBZRX-UHFFFAOYSA-N
XLogP4.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)adamantane-1-carboxamide
CID 55032517
1-amino-N-heptan-2-ylcyclobutane-1-carboxamide
CID 81179948
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
N-[(2S)-1-hydroxybutan-2-yl]adamantane-1-carboxamide
CID 40570555
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide
CID 173449514
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80597541
(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
CID 70585549
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555
1-N,3-N,5-N-tri(octan-2-yl)cyclohexane-1,3,5-tricarboxamide
CID 102292990

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yladamantane-1-carboxamide?
The IUPAC name of N-heptan-2-yladamantane-1-carboxamide (CID 4093732) is N-heptan-2-yladamantane-1-carboxamide.
What is the SMILES notation for N-heptan-2-yladamantane-1-carboxamide?
The canonical SMILES for N-heptan-2-yladamantane-1-carboxamide is CCCCCC(C)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-heptan-2-yladamantane-1-carboxamide?
The InChIKey is CNSFAYTZMXBZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-4-5-6-13(2)19-17(20)18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of N-heptan-2-yladamantane-1-carboxamide?
N-heptan-2-yladamantane-1-carboxamide has a molecular weight of 277.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yladamantane-1-carboxamide is sourced from PubChem (CID 4093732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).