4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid

C20H30N2O2 — CID 56865663

IUPAC4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCC(C)C1CN(Cc2ccc(C(=O)O)cc2)CCCN1CC1CC1
InChIInChI=1S/C20H30N2O2/c1-15(2)19-14-21(10-3-11-22(19)13-17-4-5-17)12-16-6-8-18(9-7-16)20(23)24/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,23,24)
InChIKeyDBAIJNAATCUTOO-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.33
Rot. Bonds6

About 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid

4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 56865663) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID56865663
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESCC(C)C1CN(Cc2ccc(C(=O)O)cc2)CCCN1CC1CC1
InChIInChI=1S/C20H30N2O2/c1-15(2)19-14-21(10-3-11-22(19)13-17-4-5-17)12-16-6-8-18(9-7-16)20(23)24/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,23,24)
InChIKeyDBAIJNAATCUTOO-UHFFFAOYSA-N
XLogP3.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]phenol
CID 95435667
2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]acetamide
CID 56873895
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
2H-benzotriazol-5-yl-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879210
4-[[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]methoxy]benzoic acid
CID 22116078
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
2-[[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 95552651
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
6-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepane-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 56871206
(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95525331
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid (CID 56865663) is 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid is CC(C)C1CN(Cc2ccc(C(=O)O)cc2)CCCN1CC1CC1.
What is the InChIKey of 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is DBAIJNAATCUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(2)19-14-21(10-3-11-22(19)13-17-4-5-17)12-16-6-8-18(9-7-16)20(23)24/h6-9,15,17,19H,3-5,10-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid?
4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 330.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56865663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).