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

C21H30ClN5O2 — CID 45178975

IUPACN-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H30ClN5O2/c1-15(2)12-18(23-20(28)14-29-3)21-25-24-19-8-9-26(10-11-27(19)21)13-16-6-4-5-7-17(16)22/h4-7,15,18H,8-14H2,1-3H3,(H,23,28)
InChIKeyOPVHDHOLWNXRPD-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.84
Rot. Bonds8

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

N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (PubChem CID 45178975) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
PubChem CID45178975
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC NameN-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccccc1Cl)CC2
InChIInChI=1S/C21H30ClN5O2/c1-15(2)12-18(23-20(28)14-29-3)21-25-24-19-8-9-26(10-11-27(19)21)13-16-6-4-5-7-17(16)22/h4-7,15,18H,8-14H2,1-3H3,(H,23,28)
InChIKeyOPVHDHOLWNXRPD-UHFFFAOYSA-N
XLogP2.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide with MolForge

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Related Compounds

N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190045
N-[(1R)-1-[7-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 42190563
2-methoxy-N-[(1S)-3-methyl-1-[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42167321
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45212380
N-[(1S)-3-methyl-1-[7-[(2-prop-2-enoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 42163878
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26275850
5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42481549
N-[1-[7-[[4-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
CID 45217843
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
CID 45193850
2-methyl-N-[(1S)-1-[7-[(2-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29258532
N-[(1S)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26349475
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
CID 29149660

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The IUPAC name of N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide (CID 45178975) is N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is COCC(=O)NC(CC(C)C)c1nnc2n1CCN(Cc1ccccc1Cl)CC2.
What is the InChIKey of N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
The InChIKey is OPVHDHOLWNXRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-15(2)12-18(23-20(28)14-29-3)21-25-24-19-8-9-26(10-11-27(19)21)13-16-6-4-5-7-17(16)22/h4-7,15,18H,8-14H2,1-3H3,(H,23,28).
What are the key properties of N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide?
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide has a molecular weight of 419.96 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide is sourced from PubChem (CID 45178975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).