1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one

C33H49NO2 — CID 89480339

IUPAC1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)C1(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H49NO2/c1-2-3-4-5-6-7-8-9-10-11-18-23-31(35)26-32(36)33(24-25-33)34(27-29-19-14-12-15-20-29)28-30-21-16-13-17-22-30/h12-17,19-22,31,35H,2-11,18,23-28H2,1H3
InChIKeyRDPASNMSAZGWJR-UHFFFAOYSA-N
MW491.76 g/mol
LogP8.24
Rot. Bonds20

About 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one

1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one (PubChem CID 89480339) has the molecular formula C33H49NO2 and a molecular weight of 491.76 g/mol. Its IUPAC name is 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one.

Molecular Properties

Compound Name1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one
PubChem CID89480339
Molecular FormulaC33H49NO2
Molecular Weight491.76 g/mol
Exact Mass491.38
IUPAC Name1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)C1(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C33H49NO2/c1-2-3-4-5-6-7-8-9-10-11-18-23-31(35)26-32(36)33(24-25-33)34(27-29-19-14-12-15-20-29)28-30-21-16-13-17-22-30/h12-17,19-22,31,35H,2-11,18,23-28H2,1H3
InChIKeyRDPASNMSAZGWJR-UHFFFAOYSA-N
XLogP8.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304
3-hydroxy-1-phenyloctan-1-one
CID 11127809
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
7-octadecyl-1-phenylpentacosan-2-ol
CID 162497246
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctadecanoic acid
CID 158545826
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
1,1-diphenyltetradecan-3-ol
CID 102298194
(2S,3S)-2-benzyl-3-decylbutanedioic acid
CID 59112992
benzyl-diethyl-(2-hydroxytetradecyl)azanium
CID 71328977

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one?
The IUPAC name of 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one (CID 89480339) is 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one.
What is the SMILES notation for 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one?
The canonical SMILES for 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one is CCCCCCCCCCCCCC(O)CC(=O)C1(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one?
The InChIKey is RDPASNMSAZGWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO2/c1-2-3-4-5-6-7-8-9-10-11-18-23-31(35)26-32(36)33(24-25-33)34(27-29-19-14-12-15-20-29)28-30-21-16-13-17-22-30/h12-17,19-22,31,35H,2-11,18,23-28H2,1H3.
What are the key properties of 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one?
1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one has a molecular weight of 491.76 g/mol, XLogP of 8.24, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dibenzylamino)cyclopropyl]-3-hydroxyhexadecan-1-one is sourced from PubChem (CID 89480339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).