N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride

C17H29ClN2O3 — CID 119682959

IUPACN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCOc1ccc(C(C)NC(=O)CCCNC)cc1OCC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-5-21-15-10-9-14(12-16(15)22-6-2)13(3)19-17(20)8-7-11-18-4;/h9-10,12-13,18H,5-8,11H2,1-4H3,(H,19,20);1H
InChIKeyKKHPRVJFIZFUEE-UHFFFAOYSA-N
MW344.88 g/mol
LogP3.08
Rot. Bonds10

About N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride

N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 119682959) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID119682959
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC NameN-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCOc1ccc(C(C)NC(=O)CCCNC)cc1OCC.Cl
InChIInChI=1S/C17H28N2O3.ClH/c1-5-21-15-10-9-14(12-16(15)22-6-2)13(3)19-17(20)8-7-11-18-4;/h9-10,12-13,18H,5-8,11H2,1-4H3,(H,19,20);1H
InChIKeyKKHPRVJFIZFUEE-UHFFFAOYSA-N
XLogP3.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 53.08
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-[1-(3,4-diethoxyphenyl)ethyl]pentanamide
CID 78771296
4-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119267799
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 119267772
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
N-[1-(3-ethoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 119745540
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119852198
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55787245
3-amino-N-[1-(3,4-diethoxyphenyl)ethyl]butanamide
CID 119683000
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 9437337
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-phenylacetamide
CID 7311223
4-(methylamino)-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119815204

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride (CID 119682959) is N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride is CCOc1ccc(C(C)NC(=O)CCCNC)cc1OCC.Cl.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is KKHPRVJFIZFUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c1-5-21-15-10-9-14(12-16(15)22-6-2)13(3)19-17(20)8-7-11-18-4;/h9-10,12-13,18H,5-8,11H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride?
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 119682959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).