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

C18H30N4O — CID 111069380

IUPAC1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H30N4O/c1-2-3-10-20-18(19)21-13-15-4-6-17(7-5-15)22-11-8-16(14-23)9-12-22/h4-7,16,23H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyVDTZQTJKCBFCKR-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.10
Rot. Bonds7

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

1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (PubChem CID 111069380) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
PubChem CID111069380
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C18H30N4O/c1-2-3-10-20-18(19)21-13-15-4-6-17(7-5-15)22-11-8-16(14-23)9-12-22/h4-7,16,23H,2-3,8-14H2,1H3,(H3,19,20,21)
InChIKeyVDTZQTJKCBFCKR-UHFFFAOYSA-N
XLogP2.10
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.10
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111069378
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
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-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
CID 111803739
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211372
1-(2,5-dimethoxyphenyl)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069416
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370970

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine (CID 111069380) is 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
The InChIKey is VDTZQTJKCBFCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-2-3-10-20-18(19)21-13-15-4-6-17(7-5-15)22-11-8-16(14-23)9-12-22/h4-7,16,23H,2-3,8-14H2,1H3,(H3,19,20,21).
What are the key properties of 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine?
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine has a molecular weight of 318.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine is sourced from PubChem (CID 111069380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).