N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

C21H34N4O2 — CID 110199528

IUPACN-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(Cc2ccncc2)CCC(=O)NCC1
InChIInChI=1S/C21H34N4O2/c1-17(2)5-12-24-21(27)19-4-3-14-25(15-9-20(26)23-13-8-19)16-18-6-10-22-11-7-18/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySJEVVNZHEHZBHQ-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.35
Rot. Bonds6

About N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide

N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199528) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199528
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
SMILESCC(C)CCNC(=O)C1CCCN(Cc2ccncc2)CCC(=O)NCC1
InChIInChI=1S/C21H34N4O2/c1-17(2)5-12-24-21(27)19-4-3-14-25(15-9-20(26)23-13-8-19)16-18-6-10-22-11-7-18/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1-2H3,(H,23,26)(H,24,27)
InChIKeySJEVVNZHEHZBHQ-UHFFFAOYSA-N
XLogP2.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-(3-piperidin-1-ylpropyl)-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199556
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199537
N-[2-(1H-indol-3-yl)ethyl]-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199515
1-(benzenesulfonyl)-N-(3-methylbutyl)-4-oxo-1,5-diazacycloundecane-8-carboxamide
CID 110199905
9-(4-methyl-1,4-diazepane-1-carbonyl)-5-(pyridin-4-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199516
(3R)-1-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 92851220
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
N-(3-morpholin-4-ylpropyl)-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199564
N-[(3,5-difluorophenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199588
1-[(4-ethylphenyl)methyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 795830
1-(benzenesulfonyl)-4-oxo-N-(2-pyridin-4-ylethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199889
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide (CID 110199528) is N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is CC(C)CCNC(=O)C1CCCN(Cc2ccncc2)CCC(=O)NCC1.
What is the InChIKey of N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is SJEVVNZHEHZBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-17(2)5-12-24-21(27)19-4-3-14-25(15-9-20(26)23-13-8-19)16-18-6-10-22-11-7-18/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide?
N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-oxo-1-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).