N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

C20H37N3O3 — CID 171594047

IUPACN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1
InChIInChI=1S/C20H37N3O3/c1-14(2)19(24)22-18(20(25)23-11-7-10-17(23)12-21)15(3)26-13-16-8-5-4-6-9-16/h14-18H,4-13,21H2,1-3H3,(H,22,24)
InChIKeyLPWRIJXTCXBYTJ-UHFFFAOYSA-N
MW367.53 g/mol
LogP2.06
Rot. Bonds8

About N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide

N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 171594047) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID171594047
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC NameN-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1
InChIInChI=1S/C20H37N3O3/c1-14(2)19(24)22-18(20(25)23-11-7-10-17(23)12-21)15(3)26-13-16-8-5-4-6-9-16/h14-18H,4-13,21H2,1-3H3,(H,22,24)
InChIKeyLPWRIJXTCXBYTJ-UHFFFAOYSA-N
XLogP2.06
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-12-cyclohexyl-6-[3-(dimethylamino)propoxymethyl]-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478580
(3R,6S,9S,12S,15S,18R,19R)-9-(aminomethyl)-6-(3-aminopropoxymethyl)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 138478945
8-methyl-N-(oxolan-2-ylmethyl)-4-propanoyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956305
4-(cyclopropanecarbonyl)-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42669897
4-(cyclopentanecarbonyl)-8-methyl-N-(1-methylpiperidin-4-yl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110645
7-methyl-4-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71819783
8-methyl-4-propanoyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956171
8-Methyl-N-(propan-2-YL)-4-propanoyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956174
8-methyl-4-(3-methylbutanoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956178
N-Cyclopropyl-8-methyl-4-(3-methylbutanoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 71956309
(3S)-8-methyl-4-propanoyl-N-propyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 97478080
N-[3-[(4,4-difluorocyclohexyl)methoxy]-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]acetamide;ethane
CID 164603899

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide (CID 171594047) is N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is CC(C)C(=O)NC(C(=O)N1CCCC1CN)C(C)OCC1CCCCC1.
What is the InChIKey of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is LPWRIJXTCXBYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-14(2)19(24)22-18(20(25)23-11-7-10-17(23)12-21)15(3)26-13-16-8-5-4-6-9-16/h14-18H,4-13,21H2,1-3H3,(H,22,24).
What are the key properties of N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide?
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 367.53 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(cyclohexylmethoxy)-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 171594047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).