2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid

C14H20N2O2 — CID 84633183

IUPAC2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)NCCCN2CC(=O)O
InChIInChI=1S/C14H20N2O2/c1-10(2)11-4-5-13-12(8-11)15-6-3-7-16(13)9-14(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyCYMWVNIREJWQRI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.52
Rot. Bonds3

About 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid

2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid (PubChem CID 84633183) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
PubChem CID84633183
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)NCCCN2CC(=O)O
InChIInChI=1S/C14H20N2O2/c1-10(2)11-4-5-13-12(8-11)15-6-3-7-16(13)9-14(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyCYMWVNIREJWQRI-UHFFFAOYSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-chloro-6-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetic acid
CID 84635488
3-(1-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84642291
2-(6-fluoro-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid
CID 84624562
2-(7-chloro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83850094
2-(7-fluoro-3,4-dihydro-2H-quinoxalin-1-yl)acetic acid
CID 83848758
N-tert-butyl-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)acetamide
CID 64852004
methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 167447244
1-(2-oxopropyl)-3,4-dihydro-2H-quinoxaline-6-carbonitrile
CID 117031662
2-(1,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
CID 84627799
2-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 47055295
1-morpholin-4-yl-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 64851994
2-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 37370965

Frequently Asked Questions

What is the IUPAC name of 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The IUPAC name of 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid (CID 84633183) is 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid.
What is the SMILES notation for 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The canonical SMILES for 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid is CC(C)c1ccc2c(c1)NCCCN2CC(=O)O.
What is the InChIKey of 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
The InChIKey is CYMWVNIREJWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)11-4-5-13-12(8-11)15-6-3-7-16(13)9-14(17)18/h4-5,8,10,15H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid?
2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid has a molecular weight of 248.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-propan-2-yl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)acetic acid is sourced from PubChem (CID 84633183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).