(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

C22H37Cl2N3O2 — CID 155940694

IUPAC(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CC[C@H]1N.Cl.Cl
InChIInChI=1S/C22H35N3O2.2ClH/c1-2-13-27-21-14-19(9-10-20(21)23)22(26)24-15-17-5-7-18(8-6-17)16-25-11-3-4-12-25;;/h5-8,19-21H,2-4,9-16,23H2,1H3,(H,24,26);2*1H/t19-,20+,21+;;/m0../s1
InChIKeyIRDWZGBSPYCINA-UUAGJBOGSA-N
MW446.46 g/mol
LogP3.66
Rot. Bonds8

About (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride

(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 155940694) has the molecular formula C22H37Cl2N3O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
PubChem CID155940694
Molecular FormulaC22H37Cl2N3O2
Molecular Weight446.46 g/mol
Exact Mass445.23
IUPAC Name(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
SMILESCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CC[C@H]1N.Cl.Cl
InChIInChI=1S/C22H35N3O2.2ClH/c1-2-13-27-21-14-19(9-10-20(21)23)22(26)24-15-17-5-7-18(8-6-17)16-25-11-3-4-12-25;;/h5-8,19-21H,2-4,9-16,23H2,1H3,(H,24,26);2*1H/t19-,20+,21+;;/m0../s1
InChIKeyIRDWZGBSPYCINA-UUAGJBOGSA-N
XLogP3.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
(2S,4S)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120634706
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
(1S,3R,4R)-4-amino-N-[2-(2-methoxyphenyl)ethyl]-3-propoxycyclohexane-1-carboxamide;hydrochloride
CID 155972383
(1S,3R,4R)-3-amino-N-(1,3-benzodioxol-5-ylmethyl)-4-propoxycyclohexane-1-carboxamide
CID 155495656
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
3-amino-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119716914

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 155940694) is (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is CCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(CN3CCCC3)cc2)CC[C@H]1N.Cl.Cl.
What is the InChIKey of (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is IRDWZGBSPYCINA-UUAGJBOGSA-N. The full InChI is InChI=1S/C22H35N3O2.2ClH/c1-2-13-27-21-14-19(9-10-20(21)23)22(26)24-15-17-5-7-18(8-6-17)16-25-11-3-4-12-25;;/h5-8,19-21H,2-4,9-16,23H2,1H3,(H,24,26);2*1H/t19-,20+,21+;;/m0../s1.
What are the key properties of (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride?
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 446.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 155940694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).