1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea

C20H34N4O2 — CID 120805111

IUPAC1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
SMILESCC1(CN)CCN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H34N4O2/c1-19(12-21)3-5-24(13-19)17(25)2-4-22-18(26)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-13,21H2,1H3,(H2,22,23,26)
InChIKeyBGMUAUWZAILHET-UHFFFAOYSA-N
MW362.52 g/mol
LogP1.84
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea

1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea (PubChem CID 120805111) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
PubChem CID120805111
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
SMILESCC1(CN)CCN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C20H34N4O2/c1-19(12-21)3-5-24(13-19)17(25)2-4-22-18(26)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-13,21H2,1H3,(H2,22,23,26)
InChIKeyBGMUAUWZAILHET-UHFFFAOYSA-N
XLogP1.84
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride
CID 120807706
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide
CID 120807357
1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120807356
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 120808692
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
3-(1-adamantylcarbamoylamino)-N-(2-amino-2-ethylbutyl)propanamide
CID 119643008

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea (CID 120805111) is 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea is CC1(CN)CCN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea?
The InChIKey is BGMUAUWZAILHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-19(12-21)3-5-24(13-19)17(25)2-4-22-18(26)23-20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-13,21H2,1H3,(H2,22,23,26).
What are the key properties of 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea?
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea has a molecular weight of 362.52 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 120805111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).