3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide

C14H23N3O — CID 99919199

IUPAC3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
SMILESCCC[C@H](C)Nc1ccc(C(=O)NCC)cc1N
InChIInChI=1S/C14H23N3O/c1-4-6-10(3)17-13-8-7-11(9-12(13)15)14(18)16-5-2/h7-10,17H,4-6,15H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyXMYWNIOQSKITKU-JTQLQIEISA-N
MW249.36 g/mol
LogP2.62
Rot. Bonds6

About 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide

3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide (PubChem CID 99919199) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
PubChem CID99919199
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
SMILESCCC[C@H](C)Nc1ccc(C(=O)NCC)cc1N
InChIInChI=1S/C14H23N3O/c1-4-6-10(3)17-13-8-7-11(9-12(13)15)14(18)16-5-2/h7-10,17H,4-6,15H2,1-3H3,(H,16,18)/t10-/m0/s1
InChIKeyXMYWNIOQSKITKU-JTQLQIEISA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100636946
3-amino-N,N-dimethyl-4-(pentan-2-ylamino)benzamide
CID 82989916
4-amino-N-ethyl-3-(hexan-2-ylamino)benzamide
CID 63358537
N-ethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990993
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834
3-amino-4-(4-phenylbutan-2-ylamino)-N-propylbenzamide
CID 133167175
[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 100635678
3-amino-N-ethyl-4-[2-(2-hydroxyethyl)pentylamino]benzamide
CID 106113866
4-amino-N-ethyl-3-(4-methylpentan-2-ylamino)benzamide
CID 55189478
3-amino-4-[[(2R)-butan-2-yl]amino]-N-(2-methoxyethyl)benzamide
CID 100619898
3-amino-N-ethyl-4-(5-methylhexylamino)benzamide
CID 82999486
3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide?
The IUPAC name of 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide (CID 99919199) is 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide.
What is the SMILES notation for 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide?
The canonical SMILES for 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide is CCC[C@H](C)Nc1ccc(C(=O)NCC)cc1N.
What is the InChIKey of 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide?
The InChIKey is XMYWNIOQSKITKU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O/c1-4-6-10(3)17-13-8-7-11(9-12(13)15)14(18)16-5-2/h7-10,17H,4-6,15H2,1-3H3,(H,16,18)/t10-/m0/s1.
What are the key properties of 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide?
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide has a molecular weight of 249.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide is sourced from PubChem (CID 99919199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).