N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride

C20H32Cl2N4O3 — CID 120643884

IUPACN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30N4O3.2ClH/c1-27-14-20(7-9-22-10-8-20)19(26)23-16-5-2-4-15(12-16)13-24-11-3-6-17(24)18(21)25;;/h2,4-5,12,17,22H,3,6-11,13-14H2,1H3,(H2,21,25)(H,23,26);2*1H
InChIKeySQJXKGXCVNQJMU-UHFFFAOYSA-N
MW447.41 g/mol
LogP1.93
Rot. Bonds7

About N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride

N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride (PubChem CID 120643884) has the molecular formula C20H32Cl2N4O3 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
PubChem CID120643884
Molecular FormulaC20H32Cl2N4O3
Molecular Weight447.41 g/mol
Exact Mass446.19
IUPAC NameN-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30N4O3.2ClH/c1-27-14-20(7-9-22-10-8-20)19(26)23-16-5-2-4-15(12-16)13-24-11-3-6-17(24)18(21)25;;/h2,4-5,12,17,22H,3,6-11,13-14H2,1H3,(H2,21,25)(H,23,26);2*1H
InChIKeySQJXKGXCVNQJMU-UHFFFAOYSA-N
XLogP1.93
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120645907
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
4-(methoxymethyl)-N-[3-(thiomorpholin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 120645739
1-[[3-[(4-phenyloxane-4-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560462
1-[[3-(pyrrolidine-2-carbonylamino)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119856251
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
(2S)-1-[[3-[(5-ethylfuran-2-carbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52730298
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]morpholine-2-carboxamide;dihydrochloride
CID 119856261
N-[3-(ethoxymethyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120630241
1-[[4-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 120645895

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride (CID 120643884) is N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride is COCC1(C(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)CCNCC1.Cl.Cl.
What is the InChIKey of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The InChIKey is SQJXKGXCVNQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.2ClH/c1-27-14-20(7-9-22-10-8-20)19(26)23-16-5-2-4-15(12-16)13-24-11-3-6-17(24)18(21)25;;/h2,4-5,12,17,22H,3,6-11,13-14H2,1H3,(H2,21,25)(H,23,26);2*1H.
What are the key properties of N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120643884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).