N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride

C20H34ClN3O2 — CID 120807706

IUPACN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1.Cl
InChIInChI=1S/C20H33N3O2.ClH/c1-19(12-21)3-5-23(13-19)17(24)2-4-22-18(25)20-9-14-6-15(10-20)8-16(7-14)11-20;/h14-16H,2-13,21H2,1H3,(H,22,25);1H
InChIKeyUCKGJOSFPHSXMJ-UHFFFAOYSA-N
MW383.96 g/mol
LogP2.33
Rot. Bonds5

About N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride (PubChem CID 120807706) has the molecular formula C20H34ClN3O2 and a molecular weight of 383.96 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride
PubChem CID120807706
Molecular FormulaC20H34ClN3O2
Molecular Weight383.96 g/mol
Exact Mass383.23
IUPAC NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1.Cl
InChIInChI=1S/C20H33N3O2.ClH/c1-19(12-21)3-5-23(13-19)17(24)2-4-22-18(25)20-9-14-6-15(10-20)8-16(7-14)11-20;/h14-16H,2-13,21H2,1H3,(H,22,25);1H
InChIKeyUCKGJOSFPHSXMJ-UHFFFAOYSA-N
XLogP2.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.96
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120807356
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide
CID 120807357
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 120808692
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-cyclopentylbutan-1-one;hydrochloride
CID 120805428
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 120805059
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride (CID 120807706) is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride is CC1(CN)CCN(C(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1.Cl.
What is the InChIKey of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride?
The InChIKey is UCKGJOSFPHSXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.ClH/c1-19(12-21)3-5-23(13-19)17(24)2-4-22-18(25)20-9-14-6-15(10-20)8-16(7-14)11-20;/h14-16H,2-13,21H2,1H3,(H,22,25);1H.
What are the key properties of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride?
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride has a molecular weight of 383.96 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride is sourced from PubChem (CID 120807706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).