N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride

C15H24Cl2N2O3 — CID 119731406

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(=O)CCCNC)cc1OC.Cl
InChIInChI=1S/C15H23ClN2O3.ClH/c1-4-21-15-12(16)8-11(9-13(15)20-3)10-18-14(19)6-5-7-17-2;/h8-9,17H,4-7,10H2,1-3H3,(H,18,19);1H
InChIKeyQFOPMOHGGQBJEX-UHFFFAOYSA-N
MW351.27 g/mol
LogP2.78
Rot. Bonds9

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119731406) has the molecular formula C15H24Cl2N2O3 and a molecular weight of 351.27 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119731406
Molecular FormulaC15H24Cl2N2O3
Molecular Weight351.27 g/mol
Exact Mass350.12
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCOc1c(Cl)cc(CNC(=O)CCCNC)cc1OC.Cl
InChIInChI=1S/C15H23ClN2O3.ClH/c1-4-21-15-12(16)8-11(9-13(15)20-3)10-18-14(19)6-5-7-17-2;/h8-9,17H,4-7,10H2,1-3H3,(H,18,19);1H
InChIKeyQFOPMOHGGQBJEX-UHFFFAOYSA-N
XLogP2.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.78
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

3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119763447
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
2-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpentanamide;hydrochloride
CID 119731450
5-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylbenzamide;hydrochloride
CID 120623370
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
ethyl 4-[N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164506
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride (CID 119731406) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride is CCOc1c(Cl)cc(CNC(=O)CCCNC)cc1OC.Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is QFOPMOHGGQBJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3.ClH/c1-4-21-15-12(16)8-11(9-13(15)20-3)10-18-14(19)6-5-7-17-2;/h8-9,17H,4-7,10H2,1-3H3,(H,18,19);1H.
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 351.27 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119731406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).