N-(2-amino-2-iminoethyl)-4-octylbenzamide

C17H27N3O — CID 44544128

IUPACN-(2-amino-2-iminoethyl)-4-octylbenzamide
SMILES[H]/N=C(\N)CNC(=O)c1ccc(CCCCCCCC)cc1
InChIInChI=1S/C17H27N3O/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(21)20-13-16(18)19/h9-12H,2-8,13H2,1H3,(H3,18,19)(H,20,21)
InChIKeyOPKGUFXMKFVPLX-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.26
Rot. Bonds10

About N-(2-amino-2-iminoethyl)-4-octylbenzamide

N-(2-amino-2-iminoethyl)-4-octylbenzamide (PubChem CID 44544128) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-octylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-iminoethyl)-4-octylbenzamide
PubChem CID44544128
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-(2-amino-2-iminoethyl)-4-octylbenzamide
SMILES[H]/N=C(\N)CNC(=O)c1ccc(CCCCCCCC)cc1
InChIInChI=1S/C17H27N3O/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(21)20-13-16(18)19/h9-12H,2-8,13H2,1H3,(H3,18,19)(H,20,21)
InChIKeyOPKGUFXMKFVPLX-UHFFFAOYSA-N
XLogP3.26
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-iminoethyl)-4-propylbenzamide
CID 143970180
N-(1-carbamimidoylcyclopropyl)-4-undecylbenzamide
CID 129231652
N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
CID 75170820
4-decylbenzenecarboximidamide;hydrochloride
CID 18941670
4-hexyl-N-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 19757563
[(4-hexylbenzoyl)amino]thiourea
CID 86158248
4-octylbenzamide;hydrochloride
CID 131740255
N-hexyl-4-propylbenzamide
CID 70894310
N-[2-(1-cyanocyclopropyl)-2-oxoethyl]-4-dodecylbenzamide
CID 161223687
[(4-pentylbenzoyl)amino]thiourea
CID 2743438
4-hexyl-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 173258469
4-pentylbenzoyl bromide
CID 87349955

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-4-octylbenzamide?
The IUPAC name of N-(2-amino-2-iminoethyl)-4-octylbenzamide (CID 44544128) is N-(2-amino-2-iminoethyl)-4-octylbenzamide.
What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-octylbenzamide?
The canonical SMILES for N-(2-amino-2-iminoethyl)-4-octylbenzamide is [H]/N=C(\N)CNC(=O)c1ccc(CCCCCCCC)cc1.
What is the InChIKey of N-(2-amino-2-iminoethyl)-4-octylbenzamide?
The InChIKey is OPKGUFXMKFVPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17(21)20-13-16(18)19/h9-12H,2-8,13H2,1H3,(H3,18,19)(H,20,21).
What are the key properties of N-(2-amino-2-iminoethyl)-4-octylbenzamide?
N-(2-amino-2-iminoethyl)-4-octylbenzamide has a molecular weight of 289.42 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-iminoethyl)-4-octylbenzamide is sourced from PubChem (CID 44544128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).