N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

C20H35N5O — CID 45221959

IUPACN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C20H35N5O/c1-15(2)13-18(21-16(3)26)20-23-22-19-9-10-24(11-12-25(19)20)14-17-7-5-4-6-8-17/h15,17-18H,4-14H2,1-3H3,(H,21,26)
InChIKeySLXAKTIIUONPKI-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.94
Rot. Bonds6

About N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (PubChem CID 45221959) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.

Molecular Properties

Compound NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
PubChem CID45221959
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
SMILESCC(=O)NC(CC(C)C)c1nnc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C20H35N5O/c1-15(2)13-18(21-16(3)26)20-23-22-19-9-10-24(11-12-25(19)20)14-17-7-5-4-6-8-17/h15,17-18H,4-14H2,1-3H3,(H,21,26)
InChIKeySLXAKTIIUONPKI-UHFFFAOYSA-N
XLogP2.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (CID 45221959) is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.
What is the SMILES notation for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The canonical SMILES for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is CC(=O)NC(CC(C)C)c1nnc2n1CCN(CC1CCCCC1)CC2.
What is the InChIKey of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
The InChIKey is SLXAKTIIUONPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O/c1-15(2)13-18(21-16(3)26)20-23-22-19-9-10-24(11-12-25(19)20)14-17-7-5-4-6-8-17/h15,17-18H,4-14H2,1-3H3,(H,21,26).
What are the key properties of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide has a molecular weight of 361.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 45221959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).