N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide

C31H30Cl2N4 — CID 170270607

IUPACN'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
SMILESCC(C)(c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1)c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30Cl2N4/c1-31(2,25-11-7-23(8-12-25)29(34)36-19-21-3-15-27(32)16-4-21)26-13-9-24(10-14-26)30(35)37-20-22-5-17-28(33)18-6-22/h3-18H,19-20H2,1-2H3,(H2,34,36)(H2,35,37)
InChIKeyXVONFWHDHZRFAY-UHFFFAOYSA-N
MW529.52 g/mol
LogP7.13
Rot. Bonds8

About N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide

N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide (PubChem CID 170270607) has the molecular formula C31H30Cl2N4 and a molecular weight of 529.52 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
PubChem CID170270607
Molecular FormulaC31H30Cl2N4
Molecular Weight529.52 g/mol
Exact Mass528.18
IUPAC NameN'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
SMILESCC(C)(c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1)c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30Cl2N4/c1-31(2,25-11-7-23(8-12-25)29(34)36-19-21-3-15-27(32)16-4-21)26-13-9-24(10-14-26)30(35)37-20-22-5-17-28(33)18-6-22/h3-18H,19-20H2,1-2H3,(H2,34,36)(H2,35,37)
InChIKeyXVONFWHDHZRFAY-UHFFFAOYSA-N
XLogP7.13
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
CID 169205783
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-fluoro-4-methylbenzenecarboximidamide
CID 123999158
N'-[(4-chlorophenyl)methyl]-2-methylpropanimidamide
CID 63174015
5-chloro-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-methoxypyridine-3-carboximidamide
CID 123707692
4-chloro-N'-(2-methoxyethyl)benzenecarboximidamide
CID 63181364
N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
CID 169205703
2-amino-2-[(4-chlorophenyl)methylimino]acetic acid
CID 89286361
N'-[2-(4-chlorophenyl)ethyl]benzenecarboximidamide
CID 55138229
2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
N'-[(3-chlorophenyl)methyl]-3,4-difluorobenzenecarboximidamide
CID 20706455
1-carbamimidoyl-2-[(4-chlorophenyl)methyl]-1-methylguanidine;hydrochloride
CID 24839279
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
CID 123777466

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide (CID 170270607) is N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide is CC(C)(c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1)c1ccc(/C(N)=N/Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
The InChIKey is XVONFWHDHZRFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4/c1-31(2,25-11-7-23(8-12-25)29(34)36-19-21-3-15-27(32)16-4-21)26-13-9-24(10-14-26)30(35)37-20-22-5-17-28(33)18-6-22/h3-18H,19-20H2,1-2H3,(H2,34,36)(H2,35,37).
What are the key properties of N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide?
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide has a molecular weight of 529.52 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 170270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).