N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide

C19H32N4O2 — CID 138018751

IUPACN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
SMILESCN1CCN(C)CCN(C(=O)NCc2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C19H32N4O2/c1-19(2,25)17-7-5-16(6-8-17)15-20-18(24)23-13-11-21(3)9-10-22(4)12-14-23/h5-8,25H,9-15H2,1-4H3,(H,20,24)
InChIKeyXMRWULYEESPAEM-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.30
Rot. Bonds3

About N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide

N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide (PubChem CID 138018751) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
PubChem CID138018751
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC NameN-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
SMILESCN1CCN(C)CCN(C(=O)NCc2ccc(C(C)(C)O)cc2)CC1
InChIInChI=1S/C19H32N4O2/c1-19(2,25)17-7-5-16(6-8-17)15-20-18(24)23-13-11-21(3)9-10-22(4)12-14-23/h5-8,25H,9-15H2,1-4H3,(H,20,24)
InChIKeyXMRWULYEESPAEM-UHFFFAOYSA-N
XLogP1.30
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
N-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517042
3-(2-fluoroethyl)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138018753
4-acetyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 110706314
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
methyl 4-[(4-chlorophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 108899356
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
4-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155944947
N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide?
The IUPAC name of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide (CID 138018751) is N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide.
What is the SMILES notation for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide?
The canonical SMILES for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide is CN1CCN(C)CCN(C(=O)NCc2ccc(C(C)(C)O)cc2)CC1.
What is the InChIKey of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide?
The InChIKey is XMRWULYEESPAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-19(2,25)17-7-5-16(6-8-17)15-20-18(24)23-13-11-21(3)9-10-22(4)12-14-23/h5-8,25H,9-15H2,1-4H3,(H,20,24).
What are the key properties of N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide?
N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide is sourced from PubChem (CID 138018751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).