ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide

C21H40N2O — CID 171639538

IUPACethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
SMILESCC.CC.CCCCCCNC(=O)c1ccc(CNC(C)C)cc1
InChIInChI=1S/C17H28N2O.2C2H6/c1-4-5-6-7-12-18-17(20)16-10-8-15(9-11-16)13-19-14(2)3;2*1-2/h8-11,14,19H,4-7,12-13H2,1-3H3,(H,18,20);2*1-2H3
InChIKeyLNHYIQDIDKNRPM-UHFFFAOYSA-N
MW336.56 g/mol
LogP5.55
Rot. Bonds9

About ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide

ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide (PubChem CID 171639538) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide.

Molecular Properties

Compound Nameethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
PubChem CID171639538
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Nameethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
SMILESCC.CC.CCCCCCNC(=O)c1ccc(CNC(C)C)cc1
InChIInChI=1S/C17H28N2O.2C2H6/c1-4-5-6-7-12-18-17(20)16-10-8-15(9-11-16)13-19-14(2)3;2*1-2/h8-11,14,19H,4-7,12-13H2,1-3H3,(H,18,20);2*1-2H3
InChIKeyLNHYIQDIDKNRPM-UHFFFAOYSA-N
XLogP5.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
4-[(2-methylhydrazinyl)methyl]-N-pentylbenzamide
CID 54400286
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
N-pentyl-4-propylbenzamide
CID 70894308
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
N-dodecyl-4-[[(4-methylsulfonylphenyl)methylamino]methyl]benzamide
CID 69291989
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-decyl-4-sulfanylbenzamide
CID 107032455

Frequently Asked Questions

What is the IUPAC name of ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide?
The IUPAC name of ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide (CID 171639538) is ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide.
What is the SMILES notation for ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide?
The canonical SMILES for ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide is CC.CC.CCCCCCNC(=O)c1ccc(CNC(C)C)cc1.
What is the InChIKey of ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide?
The InChIKey is LNHYIQDIDKNRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.2C2H6/c1-4-5-6-7-12-18-17(20)16-10-8-15(9-11-16)13-19-14(2)3;2*1-2/h8-11,14,19H,4-7,12-13H2,1-3H3,(H,18,20);2*1-2H3.
What are the key properties of ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide?
ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide has a molecular weight of 336.56 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 171639538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).