1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine

C30H32N10 — CID 66813019

IUPAC1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine
SMILESNC(=N/C(N)=N/c1ccccc1)N(CCN(C(N)=N/C(N)=N/c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N10/c31-27(35-23-13-5-1-6-14-23)37-29(33)39(25-17-9-3-10-18-25)21-22-40(26-19-11-4-12-20-26)30(34)38-28(32)36-24-15-7-2-8-16-24/h1-20H,21-22H2,(H4,31,33,35,37)(H4,32,34,36,38)
InChIKeyVFKLCXVVJFGVNR-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.92
Rot. Bonds7

About 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine

1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine (PubChem CID 66813019) has the molecular formula C30H32N10 and a molecular weight of 532.66 g/mol. Its IUPAC name is 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine.

Molecular Properties

Compound Name1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine
PubChem CID66813019
Molecular FormulaC30H32N10
Molecular Weight532.66 g/mol
Exact Mass532.28
IUPAC Name1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine
SMILESNC(=N/C(N)=N/c1ccccc1)N(CCN(C(N)=N/C(N)=N/c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32N10/c31-27(35-23-13-5-1-6-14-23)37-29(33)39(25-17-9-3-10-18-25)21-22-40(26-19-11-4-12-20-26)30(34)38-28(32)36-24-15-7-2-8-16-24/h1-20H,21-22H2,(H4,31,33,35,37)(H4,32,34,36,38)
InChIKeyVFKLCXVVJFGVNR-UHFFFAOYSA-N
XLogP3.92
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.92
H-Bond Donors ≤ 54
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

bis(2-phenylguanidine);dihydrochloride
CID 160984545
2-amino-1-(hydroxymethyl)-1-phenylguanidine
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1-butyl-2-methyl-1-phenylguanidine
CID 64586951
ethanol;2-phenylguanidine
CID 172840613
1-ethyl-1-(2-methylphenyl)-2-phenylguanidine
CID 62362486
2-(N'-chlorocarbamimidoyl)-1-(diethylamino)-1-phenylguanidine
CID 174671590
1-(2,2-dimethylpropyl)-1-methyl-2-phenylguanidine
CID 62361429
1-(4-fluorophenyl)-1-methyl-2-phenylguanidine
CID 62362300
1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-2-phenylguanidine
CID 105418714
1-(diaminomethylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]guanidine
CID 168605994
3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide
CID 137076989
1-carbamimidoylguanidine;1-(diaminomethylidene)-2-phenylguanidine
CID 176518410

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine?
The IUPAC name of 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine (CID 66813019) is 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine.
What is the SMILES notation for 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine?
The canonical SMILES for 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine is NC(=N/C(N)=N/c1ccccc1)N(CCN(C(N)=N/C(N)=N/c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine?
The InChIKey is VFKLCXVVJFGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10/c31-27(35-23-13-5-1-6-14-23)37-29(33)39(25-17-9-3-10-18-25)21-22-40(26-19-11-4-12-20-26)30(34)38-28(32)36-24-15-7-2-8-16-24/h1-20H,21-22H2,(H4,31,33,35,37)(H4,32,34,36,38).
What are the key properties of 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine?
1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine has a molecular weight of 532.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(N'-phenylcarbamimidoyl)-1-[2-(N-[N'-(N'-phenylcarbamimidoyl)carbamimidoyl]anilino)ethyl]guanidine is sourced from PubChem (CID 66813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).