N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide

C21H28N4O2 — CID 110949210

IUPACN-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(O)c1)NC(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(25-16(2)17-9-5-4-6-10-17)24-14-8-13-23-20(27)18-11-7-12-19(26)15-18/h4-7,9-12,15-16,26H,3,8,13-14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyKINNTUXYVBKJAN-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.83
Rot. Bonds8

About N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide

N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide (PubChem CID 110949210) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
PubChem CID110949210
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(O)c1)NC(C)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(25-16(2)17-9-5-4-6-10-17)24-14-8-13-23-20(27)18-11-7-12-19(26)15-18/h4-7,9-12,15-16,26H,3,8,13-14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyKINNTUXYVBKJAN-UHFFFAOYSA-N
XLogP2.83
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[3-[(N-ethyl-N'-propylcarbamimidoyl)amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111227376
N-[2-[[ethylamino-(1-phenylethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 110948132
1-N-butyl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051078
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-(1-phenylethyl)guanidine
CID 110949254
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079
N-[2-[[ethylamino-(1-naphthalen-1-ylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111330303
N-[3-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111018688

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide?
The IUPAC name of N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide (CID 110949210) is N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide.
What is the SMILES notation for N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide?
The canonical SMILES for N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide is CCN/C(=N\CCCNC(=O)c1cccc(O)c1)NC(C)c1ccccc1.
What is the InChIKey of N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide?
The InChIKey is KINNTUXYVBKJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-22-21(25-16(2)17-9-5-4-6-10-17)24-14-8-13-23-20(27)18-11-7-12-19(26)15-18/h4-7,9-12,15-16,26H,3,8,13-14H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide?
N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide is sourced from PubChem (CID 110949210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).