[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid

C18H24N4O2 — CID 139301050

IUPAC[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
SMILESCN1CC2(C1)CN(CCC(Cc1ccc(C#N)cc1)NC(=O)O)C2
InChIInChI=1S/C18H24N4O2/c1-21-10-18(11-21)12-22(13-18)7-6-16(20-17(23)24)8-14-2-4-15(9-19)5-3-14/h2-5,16,20H,6-8,10-13H2,1H3,(H,23,24)
InChIKeyXVIBEBFBUBWWJF-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.37
Rot. Bonds6

About [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid

[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid (PubChem CID 139301050) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
PubChem CID139301050
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid
SMILESCN1CC2(C1)CN(CCC(Cc1ccc(C#N)cc1)NC(=O)O)C2
InChIInChI=1S/C18H24N4O2/c1-21-10-18(11-21)12-22(13-18)7-6-16(20-17(23)24)8-14-2-4-15(9-19)5-3-14/h2-5,16,20H,6-8,10-13H2,1H3,(H,23,24)
InChIKeyXVIBEBFBUBWWJF-UHFFFAOYSA-N
XLogP1.37
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-cyanophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]butan-2-yl]carbamic acid
CID 139301249
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 139300973
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
(2S)-4-[4-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methylpiperazine-1-carboxylic acid
CID 139301037
tert-butyl N-[(2R)-1-(4-cyanophenyl)-4-morpholin-4-ylbutan-2-yl]carbamate
CID 129196903
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-3-(difluoromethyl)-1-methylazetidine-3-carboxamide
CID 170711310
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
4-[[(4-cyanophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027296
4-[(2R)-2-(methylamino)-4-[(1-methylpiperidin-4-yl)methylamino]butyl]benzonitrile
CID 146342316
[(2R)-4-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 142645077

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid?
The IUPAC name of [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid (CID 139301050) is [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid.
What is the SMILES notation for [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid?
The canonical SMILES for [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid is CN1CC2(C1)CN(CCC(Cc1ccc(C#N)cc1)NC(=O)O)C2.
What is the InChIKey of [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid?
The InChIKey is XVIBEBFBUBWWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-10-18(11-21)12-22(13-18)7-6-16(20-17(23)24)8-14-2-4-15(9-19)5-3-14/h2-5,16,20H,6-8,10-13H2,1H3,(H,23,24).
What are the key properties of [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid?
[1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid has a molecular weight of 328.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]carbamic acid is sourced from PubChem (CID 139301050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).