3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide

C18H32N4O2 — CID 159080791

IUPAC3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide
SMILESCN(CCNCCCCCNCCO)C(=O)c1cccc(CN)c1
InChIInChI=1S/C18H32N4O2/c1-22(18(24)17-7-5-6-16(14-17)15-19)12-10-20-8-3-2-4-9-21-11-13-23/h5-7,14,20-21,23H,2-4,8-13,15,19H2,1H3
InChIKeyZERWGFFWVPRYHF-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.56
Rot. Bonds13

About 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide

3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide (PubChem CID 159080791) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide
PubChem CID159080791
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide
SMILESCN(CCNCCCCCNCCO)C(=O)c1cccc(CN)c1
InChIInChI=1S/C18H32N4O2/c1-22(18(24)17-7-5-6-16(14-17)15-19)12-10-20-8-3-2-4-9-21-11-13-23/h5-7,14,20-21,23H,2-4,8-13,15,19H2,1H3
InChIKeyZERWGFFWVPRYHF-UHFFFAOYSA-N
XLogP0.56
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114
3-(bromomethyl)-N-(2-hydroxyethyl)-N-methylbenzamide
CID 82110320
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335
3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide
CID 167839561
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
3-(aminomethyl)-N-(3-formamidopropyl)benzamide
CID 82547191
3-(aminomethyl)-N,N-bis(3-methylbutyl)benzamide
CID 102978276
3-(aminomethyl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 61426369
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)benzamide
CID 70790159
3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid
CID 82178968

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide (CID 159080791) is 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide is CN(CCNCCCCCNCCO)C(=O)c1cccc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide?
The InChIKey is ZERWGFFWVPRYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-22(18(24)17-7-5-6-16(14-17)15-19)12-10-20-8-3-2-4-9-21-11-13-23/h5-7,14,20-21,23H,2-4,8-13,15,19H2,1H3.
What are the key properties of 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide?
3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide has a molecular weight of 336.48 g/mol, XLogP of 0.56, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-[5-(2-hydroxyethylamino)pentylamino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 159080791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).