4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide

C17H31N7O2 — CID 91764403

IUPAC4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOCCn1c(CN2CCN(C(=O)N(C)C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N7O2/c1-21(2)17(25)23-6-4-22(5-7-23)12-15-19-20-16(13-10-14(18)11-13)24(15)8-9-26-3/h13-14H,4-12,18H2,1-3H3
InChIKeyBYJAVCAOJJHEQQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP-0.07
Rot. Bonds6

About 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide

4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 91764403) has the molecular formula C17H31N7O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID91764403
Molecular FormulaC17H31N7O2
Molecular Weight365.48 g/mol
Exact Mass365.25
IUPAC Name4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCOCCn1c(CN2CCN(C(=O)N(C)C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C17H31N7O2/c1-21(2)17(25)23-6-4-22(5-7-23)12-15-19-20-16(13-10-14(18)11-13)24(15)8-9-26-3/h13-14H,4-12,18H2,1-3H3
InChIKeyBYJAVCAOJJHEQQ-UHFFFAOYSA-N
XLogP-0.07
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)urea
CID 51082705
N-isopropyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70707648
N,N-dimethyl-1-{4-methyl-5-[1-(morpholin-4-ylcarbonyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine
CID 70714255
1-{[5-(cis-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-ethylpyrazin-2(1H)-one
CID 91760477
1-{[5-(cis-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5,5-trimethylimidazolidine-2,4-dione
CID 91766554
N-{cis-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-2-morpholin-4-ylacetamide
CID 91785428
[trans-3-(4-methyl-5-{[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl}-4H-1,2,4-triazol-3-yl)cyclobutyl]amine
CID 91792047
2-{[5-(trans-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91794321
cis-3-[5-[(dimethylamino)methyl]-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]cyclobutanamine
CID 91765640
N-(cis-3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}cyclobutyl)tetrahydro-2H-pyran-4-carboxamide
CID 91766462
1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]urea
CID 97055232
2-ethyl-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methylmorpholine-4-carboxamide
CID 121516622

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide (CID 91764403) is 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide is COCCn1c(CN2CCN(C(=O)N(C)C)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is BYJAVCAOJJHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O2/c1-21(2)17(25)23-6-4-22(5-7-23)12-15-19-20-16(13-10-14(18)11-13)24(15)8-9-26-3/h13-14H,4-12,18H2,1-3H3.
What are the key properties of 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-aminocyclobutyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 91764403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).