1,1-diamino-4-phenylhexadecan-2-one

C22H38N2O — CID 70443579

IUPAC1,1-diamino-4-phenylhexadecan-2-one
SMILESCCCCCCCCCCCCC(CC(=O)C(N)N)c1ccccc1
InChIInChI=1S/C22H38N2O/c1-2-3-4-5-6-7-8-9-10-12-17-20(18-21(25)22(23)24)19-15-13-11-14-16-19/h11,13-16,20,22H,2-10,12,17-18,23-24H2,1H3
InChIKeyIZDIRKUHMOFIHH-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.28
Rot. Bonds15

About 1,1-diamino-4-phenylhexadecan-2-one

1,1-diamino-4-phenylhexadecan-2-one (PubChem CID 70443579) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 1,1-diamino-4-phenylhexadecan-2-one.

Molecular Properties

Compound Name1,1-diamino-4-phenylhexadecan-2-one
PubChem CID70443579
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name1,1-diamino-4-phenylhexadecan-2-one
SMILESCCCCCCCCCCCCC(CC(=O)C(N)N)c1ccccc1
InChIInChI=1S/C22H38N2O/c1-2-3-4-5-6-7-8-9-10-12-17-20(18-21(25)22(23)24)19-15-13-11-14-16-19/h11,13-16,20,22H,2-10,12,17-18,23-24H2,1H3
InChIKeyIZDIRKUHMOFIHH-UHFFFAOYSA-N
XLogP5.28
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-phenylundecanoate
CID 608715
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
3-phenylheptanamide
CID 91447364
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512
bis(3-phenyldecyl) carbonate
CID 67180027
7-phenyldodecyl hydrogen carbonate
CID 67181032
4-phenylnonane-2-thione
CID 23365648
2-phenylundecan-1-amine
CID 57256894
2-phenylheptyl hydrogen carbonate
CID 67179630

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-4-phenylhexadecan-2-one?
The IUPAC name of 1,1-diamino-4-phenylhexadecan-2-one (CID 70443579) is 1,1-diamino-4-phenylhexadecan-2-one.
What is the SMILES notation for 1,1-diamino-4-phenylhexadecan-2-one?
The canonical SMILES for 1,1-diamino-4-phenylhexadecan-2-one is CCCCCCCCCCCCC(CC(=O)C(N)N)c1ccccc1.
What is the InChIKey of 1,1-diamino-4-phenylhexadecan-2-one?
The InChIKey is IZDIRKUHMOFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-2-3-4-5-6-7-8-9-10-12-17-20(18-21(25)22(23)24)19-15-13-11-14-16-19/h11,13-16,20,22H,2-10,12,17-18,23-24H2,1H3.
What are the key properties of 1,1-diamino-4-phenylhexadecan-2-one?
1,1-diamino-4-phenylhexadecan-2-one has a molecular weight of 346.56 g/mol, XLogP of 5.28, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-4-phenylhexadecan-2-one is sourced from PubChem (CID 70443579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).