1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride

C14H24ClN5O — CID 53307927

IUPAC1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\Cc1ccc(OC)cc1.Cl
InChIInChI=1S/C14H23N5O.ClH/c1-3-4-9-17-14(19-13(15)16)18-10-11-5-7-12(20-2)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H5,15,16,17,18,19);1H
InChIKeyZGZDJCLHTZKPQI-UHFFFAOYSA-N
MW313.83 g/mol
LogP1.64
Rot. Bonds6

About 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride

1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride (PubChem CID 53307927) has the molecular formula C14H24ClN5O and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
PubChem CID53307927
Molecular FormulaC14H24ClN5O
Molecular Weight313.83 g/mol
Exact Mass313.17
IUPAC Name1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\Cc1ccc(OC)cc1.Cl
InChIInChI=1S/C14H23N5O.ClH/c1-3-4-9-17-14(19-13(15)16)18-10-11-5-7-12(20-2)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H5,15,16,17,18,19);1H
InChIKeyZGZDJCLHTZKPQI-UHFFFAOYSA-N
XLogP1.64
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-butyl-2-[(3-chlorophenyl)methyl]-3-(diaminomethylidene)guanidine
CID 53307854
1-butyl-3-(diaminomethylidene)-2-ethylguanidine;hydrochloride
CID 176520171
1-butyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808577
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-butyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099383
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
N-butyl-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109012203

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride?
The IUPAC name of 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride (CID 53307927) is 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride.
What is the SMILES notation for 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride?
The canonical SMILES for 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride is CCCCN/C(N=C(N)N)=N\Cc1ccc(OC)cc1.Cl.
What is the InChIKey of 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride?
The InChIKey is ZGZDJCLHTZKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O.ClH/c1-3-4-9-17-14(19-13(15)16)18-10-11-5-7-12(20-2)8-6-11;/h5-8H,3-4,9-10H2,1-2H3,(H5,15,16,17,18,19);1H.
What are the key properties of 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride?
1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(diaminomethylidene)-2-[(4-methoxyphenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 53307927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).