4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide

C20H34N4O4 — CID 97274818

IUPAC4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCN(C(N)=O)CC2)ccc1OC
InChIInChI=1S/C20H34N4O4/c1-4-22(5-2)14-17(25)15-28-19-12-16(6-7-18(19)27-3)13-23-8-10-24(11-9-23)20(21)26/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3,(H2,21,26)/t17-/m0/s1
InChIKeyHMGOBRHESYDIMW-KRWDZBQOSA-N
MW394.52 g/mol
LogP0.97
Rot. Bonds10

About 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide

4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide (PubChem CID 97274818) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
PubChem CID97274818
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
SMILESCCN(CC)C[C@H](O)COc1cc(CN2CCN(C(N)=O)CC2)ccc1OC
InChIInChI=1S/C20H34N4O4/c1-4-22(5-2)14-17(25)15-28-19-12-16(6-7-18(19)27-3)13-23-8-10-24(11-9-23)20(21)26/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3,(H2,21,26)/t17-/m0/s1
InChIKeyHMGOBRHESYDIMW-KRWDZBQOSA-N
XLogP0.97
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 72874731
1-[4-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 45242539
(2S)-1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 42376551
1-(diethylamino)-3-[2-methoxy-5-[(4-methoxypiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 45240353
1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 45242296
1-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 97274913
1-(diethylamino)-3-[2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72916690
1-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 97276288
1-(diethylamino)-3-[2-methoxy-5-(1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenoxy]propan-2-ol
CID 72877531
1-[[4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 72876308
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502
methyl 4-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxylate
CID 172666073

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide (CID 97274818) is 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide is CCN(CC)C[C@H](O)COc1cc(CN2CCN(C(N)=O)CC2)ccc1OC.
What is the InChIKey of 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide?
The InChIKey is HMGOBRHESYDIMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-4-22(5-2)14-17(25)15-28-19-12-16(6-7-18(19)27-3)13-23-8-10-24(11-9-23)20(21)26/h6-7,12,17,25H,4-5,8-11,13-15H2,1-3H3,(H2,21,26)/t17-/m0/s1.
What are the key properties of 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide?
4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 0.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 97274818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).