3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide

C21H25N3O2 — CID 119109098

IUPAC3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNCc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H25N3O2/c1-2-24-21(25)19-9-5-7-17(13-19)15-23-16-18-8-6-10-20(14-18)26-12-4-3-11-22/h5-10,13-14,23H,2-4,12,15-16H2,1H3,(H,24,25)
InChIKeyNDJZUZZFVUURDZ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.41
Rot. Bonds10

About 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide

3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide (PubChem CID 119109098) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
PubChem CID119109098
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(CNCc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C21H25N3O2/c1-2-24-21(25)19-9-5-7-17(13-19)15-23-16-18-8-6-10-20(14-18)26-12-4-3-11-22/h5-10,13-14,23H,2-4,12,15-16H2,1H3,(H,24,25)
InChIKeyNDJZUZZFVUURDZ-UHFFFAOYSA-N
XLogP3.41
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-[(3-hydroxyphenyl)methyl]-3-propoxybenzamide
CID 61151190
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide (CID 119109098) is 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(CNCc2cccc(OCCCC#N)c2)c1.
What is the InChIKey of 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide?
The InChIKey is NDJZUZZFVUURDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-24-21(25)19-9-5-7-17(13-19)15-23-16-18-8-6-10-20(14-18)26-12-4-3-11-22/h5-10,13-14,23H,2-4,12,15-16H2,1H3,(H,24,25).
What are the key properties of 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide?
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide has a molecular weight of 351.45 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 119109098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).