1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride

C19H31Cl2N3O2 — CID 119871042

IUPAC1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCOc1cccc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-24-17-7-5-6-16(12-17)22-11-8-15(14-22)13-21-18(23)19(20)9-3-2-4-10-19;;/h5-7,12,15H,2-4,8-11,13-14,20H2,1H3,(H,21,23);2*1H
InChIKeyPLRMTMIGRQAUPF-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.14
Rot. Bonds5

About 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride

1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 119871042) has the molecular formula C19H31Cl2N3O2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID119871042
Molecular FormulaC19H31Cl2N3O2
Molecular Weight404.38 g/mol
Exact Mass403.18
IUPAC Name1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCOc1cccc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1.Cl.Cl
InChIInChI=1S/C19H29N3O2.2ClH/c1-24-17-7-5-6-16(12-17)22-11-8-15(14-22)13-21-18(23)19(20)9-3-2-4-10-19;;/h5-7,12,15H,2-4,8-11,13-14,20H2,1H3,(H,21,23);2*1H
InChIKeyPLRMTMIGRQAUPF-UHFFFAOYSA-N
XLogP3.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
4-(methoxymethyl)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 120645829
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
(2R)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119870988
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526
(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
1-(dicyclopropylmethyl)-3-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 95300449
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-propylsulfanylacetamide
CID 95285621
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylphenyl)acetamide
CID 95296545

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 119871042) is 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride is COc1cccc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1.Cl.Cl.
What is the InChIKey of 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is PLRMTMIGRQAUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2ClH/c1-24-17-7-5-6-16(12-17)22-11-8-15(14-22)13-21-18(23)19(20)9-3-2-4-10-19;;/h5-7,12,15H,2-4,8-11,13-14,20H2,1H3,(H,21,23);2*1H.
What are the key properties of 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 404.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119871042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).