2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine

C19H32N4O — CID 111069378

IUPAC2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H32N4O/c1-15(2)7-10-21-19(20)22-13-16-3-5-18(6-4-16)23-11-8-17(14-24)9-12-23/h3-6,15,17,24H,7-14H2,1-2H3,(H3,20,21,22)
InChIKeyNCIZRUOYXJNVBV-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.35
Rot. Bonds7

About 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine

2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111069378) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
PubChem CID111069378
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H32N4O/c1-15(2)7-10-21-19(20)22-13-16-3-5-18(6-4-16)23-11-8-17(14-24)9-12-23/h3-6,15,17,24H,7-14H2,1-2H3,(H3,20,21,22)
InChIKeyNCIZRUOYXJNVBV-UHFFFAOYSA-N
XLogP2.35
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
ethyl 4-[[N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111069418
1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 111195607
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069416
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111047309
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442701
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 110999732

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine (CID 111069378) is 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is NCIZRUOYXJNVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-15(2)7-10-21-19(20)22-13-16-3-5-18(6-4-16)23-11-8-17(14-24)9-12-23/h3-6,15,17,24H,7-14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine?
2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111069378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).