1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C20H25ClN4O2 — CID 111033549

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-26-19-7-6-17(12-18(19)21)24-20(22)23-13-15-2-4-16(5-3-15)14-25-8-10-27-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H3,22,23,24)
InChIKeyJYWKCWUYJYQPEM-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.11
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111033549) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111033549
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)cc1Cl
InChIInChI=1S/C20H25ClN4O2/c1-26-19-7-6-17(12-18(19)21)24-20(22)23-13-15-2-4-16(5-3-15)14-25-8-10-27-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H3,22,23,24)
InChIKeyJYWKCWUYJYQPEM-UHFFFAOYSA-N
XLogP3.11
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033522
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
1-(3,4-dimethoxyphenyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047020
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033531
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111059159

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111033549) is 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(CN3CCOCC3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is JYWKCWUYJYQPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-26-19-7-6-17(12-18(19)21)24-20(22)23-13-15-2-4-16(5-3-15)14-25-8-10-27-11-9-25/h2-7,12H,8-11,13-14H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 388.90 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).