N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide

C31H57N3O — CID 98525192

IUPACN-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@@H](C)CCCN(CC)CC
InChIInChI=1S/C31H57N3O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-31(35)34(30-25-23-29(32)24-26-30)28(4)21-20-27-33(6-2)7-3/h23-26,28H,5-22,27,32H2,1-4H3/t28-/m0/s1
InChIKeyPOBNZPSYGGCKCI-NDEPHWFRSA-N
MW487.82 g/mol
LogP8.59
Rot. Bonds22

About N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide

N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide (PubChem CID 98525192) has the molecular formula C31H57N3O and a molecular weight of 487.82 g/mol. Its IUPAC name is N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide
PubChem CID98525192
Molecular FormulaC31H57N3O
Molecular Weight487.82 g/mol
Exact Mass487.45
IUPAC NameN-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@@H](C)CCCN(CC)CC
InChIInChI=1S/C31H57N3O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-31(35)34(30-25-23-29(32)24-26-30)28(4)21-20-27-33(6-2)7-3/h23-26,28H,5-22,27,32H2,1-4H3/t28-/m0/s1
InChIKeyPOBNZPSYGGCKCI-NDEPHWFRSA-N
XLogP8.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-N-[(2R)-5-(diethylamino)pentan-2-yl]hexadecanamide
CID 98525194
N-[5-(diethylamino)pentan-2-yl]-N-[(E)-4-[5-(diethylamino)pentan-2-yl-hexadecanoylamino]but-2-enyl]hexadecanamide
CID 6149819
N-[(4-tert-butylphenyl)methyl]-N-[5-(diethylamino)pentan-2-yl]decanamide
CID 5115616
N-(5-amino-2-pyridinyl)-N-propan-2-ylheptanamide
CID 115273944
N-[3-[5-(diethylamino)pentan-2-ylamino]-3-oxopropyl]-N-(1-phenylethyl)dodecanamide
CID 42699290
(4-aminophenyl)-icosylcarbamic acid
CID 57279079
N-(4-aminophenyl)-N-ethyl-2-methylhexanamide
CID 114245932
N-heptan-2-yl-N-(3-phenylphenyl)butanamide
CID 71106689
sodium (2R)-2-(N-hexadecanoylanilino)propanoate
CID 50899377
N-[5-(diethylamino)pentan-2-yl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]heptanamide
CID 5097311
N-[5-(diethylamino)pentan-2-yl]-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]octanamide
CID 5168715
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide?
The IUPAC name of N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide (CID 98525192) is N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide.
What is the SMILES notation for N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide?
The canonical SMILES for N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N(c1ccc(N)cc1)[C@@H](C)CCCN(CC)CC.
What is the InChIKey of N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide?
The InChIKey is POBNZPSYGGCKCI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H57N3O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-22-31(35)34(30-25-23-29(32)24-26-30)28(4)21-20-27-33(6-2)7-3/h23-26,28H,5-22,27,32H2,1-4H3/t28-/m0/s1.
What are the key properties of N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide?
N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide has a molecular weight of 487.82 g/mol, XLogP of 8.59, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]hexadecanamide is sourced from PubChem (CID 98525192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).