N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C21H35N3O2 — CID 119486976

IUPACN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(CN)C1
InChIInChI=1S/C21H35N3O2/c1-13(2)18(19(25)24-4-3-14(11-22)12-24)23-20(26)21-8-15-5-16(9-21)7-17(6-15)10-21/h13-18H,3-12,22H2,1-2H3,(H,23,26)
InChIKeyIYZLCCGZWBTAAM-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.15
Rot. Bonds5

About N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 119486976) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID119486976
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(CN)C1
InChIInChI=1S/C21H35N3O2/c1-13(2)18(19(25)24-4-3-14(11-22)12-24)23-20(26)21-8-15-5-16(9-21)7-17(6-15)10-21/h13-18H,3-12,22H2,1-2H3,(H,23,26)
InChIKeyIYZLCCGZWBTAAM-UHFFFAOYSA-N
XLogP2.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112826598
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8632735
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119484973
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 119486976) is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(CN)C1.
What is the InChIKey of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is IYZLCCGZWBTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-13(2)18(19(25)24-4-3-14(11-22)12-24)23-20(26)21-8-15-5-16(9-21)7-17(6-15)10-21/h13-18H,3-12,22H2,1-2H3,(H,23,26).
What are the key properties of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 119486976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).