1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine

C29H29N3O2 — CID 67780070

IUPAC1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine
SMILESC/N=C(\Nc1cccc(OCc2ccccc2)c1)N(C)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H29N3O2/c1-30-29(31-25-15-9-17-27(19-25)33-21-23-11-5-3-6-12-23)32(2)26-16-10-18-28(20-26)34-22-24-13-7-4-8-14-24/h3-20H,21-22H2,1-2H3,(H,30,31)
InChIKeyODOTWNIUOKRQJA-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.38
Rot. Bonds8

About 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine

1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine (PubChem CID 67780070) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine
PubChem CID67780070
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine
SMILESC/N=C(\Nc1cccc(OCc2ccccc2)c1)N(C)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H29N3O2/c1-30-29(31-25-15-9-17-27(19-25)33-21-23-11-5-3-6-12-23)32(2)26-16-10-18-28(20-26)34-22-24-13-7-4-8-14-24/h3-20H,21-22H2,1-2H3,(H,30,31)
InChIKeyODOTWNIUOKRQJA-UHFFFAOYSA-N
XLogP6.38
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[benzyl(methyl)amino]-N-(3-phenylmethoxyphenyl)acetamide
CID 54808615
N-[3-[acetyl(methyl)amino]phenyl]-4-phenylmethoxybenzamide
CID 46761920
1,2-bis(3-phenylmethoxyphenyl)guanidine
CID 22675624
3-methoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 135564193
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
N-tert-butyl-3-phenylmethoxyaniline
CID 58745609
N-benzyl-3-phenylmethoxyaniline
CID 54801332
(3-phenylmethoxyphenyl)hydrazine;hydrochloride
CID 12891839
4-chloro-N-(3-phenylmethoxyphenyl)butanamide
CID 17161005
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine?
The IUPAC name of 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine (CID 67780070) is 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine?
The canonical SMILES for 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine is C/N=C(\Nc1cccc(OCc2ccccc2)c1)N(C)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine?
The InChIKey is ODOTWNIUOKRQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-30-29(31-25-15-9-17-27(19-25)33-21-23-11-5-3-6-12-23)32(2)26-16-10-18-28(20-26)34-22-24-13-7-4-8-14-24/h3-20H,21-22H2,1-2H3,(H,30,31).
What are the key properties of 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine?
1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine has a molecular weight of 451.57 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1,3-bis(3-phenylmethoxyphenyl)guanidine is sourced from PubChem (CID 67780070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).