1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide

C20H31N3O3 — CID 119898769

IUPAC1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1
InChIInChI=1S/C20H31N3O3/c1-25-17-10-16(11-18(12-17)26-2)23-9-6-15(14-23)13-22-19(24)20(21)7-4-3-5-8-20/h10-12,15H,3-9,13-14,21H2,1-2H3,(H,22,24)
InChIKeyRURUCMVZZJANCH-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.31
Rot. Bonds6

About 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide

1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 119898769) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
PubChem CID119898769
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1
InChIInChI=1S/C20H31N3O3/c1-25-17-10-16(11-18(12-17)26-2)23-9-6-15(14-23)13-22-19(24)20(21)7-4-3-5-8-20/h10-12,15H,3-9,13-14,21H2,1-2H3,(H,22,24)
InChIKeyRURUCMVZZJANCH-UHFFFAOYSA-N
XLogP2.31
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119871042
1-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862649
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 136535630
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
CID 124847105
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide (CID 119898769) is 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide is COc1cc(OC)cc(N2CCC(CNC(=O)C3(N)CCCCC3)C2)c1.
What is the InChIKey of 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is RURUCMVZZJANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-25-17-10-16(11-18(12-17)26-2)23-9-6-15(14-23)13-22-19(24)20(21)7-4-3-5-8-20/h10-12,15H,3-9,13-14,21H2,1-2H3,(H,22,24).
What are the key properties of 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide?
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119898769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).