N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride

C20H29Cl2N3O3 — CID 119852198

IUPACN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC(C)c1ccc(OCc2ccncc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H27N3O3.2ClH/c1-15(23-20(24)5-4-10-21-2)17-6-7-18(19(13-17)25-3)26-14-16-8-11-22-12-9-16;;/h6-9,11-13,15,21H,4-5,10,14H2,1-3H3,(H,23,24);2*1H
InChIKeyBTPSYDRSHQQUDC-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.69
Rot. Bonds10

About N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride

N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119852198) has the molecular formula C20H29Cl2N3O3 and a molecular weight of 430.38 g/mol. Its IUPAC name is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119852198
Molecular FormulaC20H29Cl2N3O3
Molecular Weight430.38 g/mol
Exact Mass429.16
IUPAC NameN-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC(C)c1ccc(OCc2ccncc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H27N3O3.2ClH/c1-15(23-20(24)5-4-10-21-2)17-6-7-18(19(13-17)25-3)26-14-16-8-11-22-12-9-16;;/h6-9,11-13,15,21H,4-5,10,14H2,1-3H3,(H,23,24);2*1H
InChIKeyBTPSYDRSHQQUDC-UHFFFAOYSA-N
XLogP3.69
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]butanamide
CID 55807066
4-amino-N-[1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]butanamide
CID 119288244
1-amino-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119852194
2-(3-methoxyphenyl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55806619
N-[1-(3,4-diethoxyphenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119682959
(Z)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-2-methylpent-2-enamide
CID 51123778
5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide
CID 55806868
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-4-(methylamino)butanamide
CID 119848510
2-(4-fluorophenyl)sulfanyl-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]acetamide
CID 55807913
5-chloro-2-methoxy-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55807881
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-pyridin-4-ylpropanamide
CID 47055582
2-iodo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55808073

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride (CID 119852198) is N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)NC(C)c1ccc(OCc2ccncc2)c(OC)c1.Cl.Cl.
What is the InChIKey of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is BTPSYDRSHQQUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.2ClH/c1-15(23-20(24)5-4-10-21-2)17-6-7-18(19(13-17)25-3)26-14-16-8-11-22-12-9-16;;/h6-9,11-13,15,21H,4-5,10,14H2,1-3H3,(H,23,24);2*1H.
What are the key properties of N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride?
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 430.38 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119852198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).