3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide

C17H27N3O2 — CID 82070460

IUPAC3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccc(C(=O)NCCCCN(C)C)cc1N
InChIInChI=1S/C17H27N3O2/c1-13(2)12-22-16-8-7-14(11-15(16)18)17(21)19-9-5-6-10-20(3)4/h7-8,11H,1,5-6,9-10,12,18H2,2-4H3,(H,19,21)
InChIKeyWHYKLQWLTXIERU-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.30
Rot. Bonds9

About 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide

3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide (PubChem CID 82070460) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
PubChem CID82070460
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccc(C(=O)NCCCCN(C)C)cc1N
InChIInChI=1S/C17H27N3O2/c1-13(2)12-22-16-8-7-14(11-15(16)18)17(21)19-9-5-6-10-20(3)4/h7-8,11H,1,5-6,9-10,12,18H2,2-4H3,(H,19,21)
InChIKeyWHYKLQWLTXIERU-UHFFFAOYSA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(dimethylamino)propyl]-3-(2-methylprop-2-enoxy)benzamide
CID 82070061
4-amino-N-[2-(dimethylamino)ethyl]-3-(2-methylprop-2-enoxy)benzamide
CID 82070067
3-amino-4-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 82070436
3-amino-N-[3-(dimethylamino)propyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 93216830
3-amino-4-[3-(dimethylamino)propoxy]-N-(3-methoxypropyl)benzamide
CID 93216844
3-amino-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide
CID 93216779
N-(2-acetamidoethyl)-4-amino-3-(2-methylprop-2-enoxy)benzamide
CID 82070052
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-ethoxy-N-hexylbenzamide
CID 61112297
3-amino-N-[3-(diethylamino)propyl]-4-propoxybenzamide
CID 93216760
3-amino-4-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 79021333
N-(2-acetamidoethyl)-4-amino-3-[2-(dimethylamino)ethoxy]benzamide
CID 93216697

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide?
The IUPAC name of 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide (CID 82070460) is 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide.
What is the SMILES notation for 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide?
The canonical SMILES for 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide is C=C(C)COc1ccc(C(=O)NCCCCN(C)C)cc1N.
What is the InChIKey of 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide?
The InChIKey is WHYKLQWLTXIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13(2)12-22-16-8-7-14(11-15(16)18)17(21)19-9-5-6-10-20(3)4/h7-8,11H,1,5-6,9-10,12,18H2,2-4H3,(H,19,21).
What are the key properties of 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide?
3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide has a molecular weight of 305.42 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(dimethylamino)butyl]-4-(2-methylprop-2-enoxy)benzamide is sourced from PubChem (CID 82070460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).