3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide

C14H16ClN3OS — CID 61116550

IUPAC3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H16ClN3OS/c1-2-18(8-12-3-4-13(15)20-12)14(19)9-5-10(16)7-11(17)6-9/h3-7H,2,8,16-17H2,1H3
InChIKeyUMVIAZPJJKEEOF-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.23
Rot. Bonds4

About 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide

3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide (PubChem CID 61116550) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
PubChem CID61116550
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H16ClN3OS/c1-2-18(8-12-3-4-13(15)20-12)14(19)9-5-10(16)7-11(17)6-9/h3-7H,2,8,16-17H2,1H3
InChIKeyUMVIAZPJJKEEOF-UHFFFAOYSA-N
XLogP3.23
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-ethoxy-N-ethyl-4-hydroxybenzamide
CID 112811138
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 26708054
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-methylbenzamide;hydrochloride
CID 120618102
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 61116379
4-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 39911710
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide
CID 34132033
2-[4-[(5-chlorothiophen-2-yl)methyl-ethylcarbamoyl]-2-ethoxyphenoxy]acetic acid
CID 119179644
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2,6-difluorobenzamide
CID 79757915
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 60646115
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N,1-diethylpyrrole-2-carboxamide
CID 60955577
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938073
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methylpentanamide
CID 54869465

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide?
The IUPAC name of 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide (CID 61116550) is 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide.
What is the SMILES notation for 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide?
The canonical SMILES for 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide is CCN(Cc1ccc(Cl)s1)C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide?
The InChIKey is UMVIAZPJJKEEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-2-18(8-12-3-4-13(15)20-12)14(19)9-5-10(16)7-11(17)6-9/h3-7H,2,8,16-17H2,1H3.
What are the key properties of 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide?
3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide has a molecular weight of 309.82 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzamide is sourced from PubChem (CID 61116550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).