1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea

C22H28N10O — CID 76562232

IUPAC1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea
SMILESCC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc3c(c2)CCC(C)C3=NN=C(N)N)cc1
InChIInChI=1S/C22H28N10O/c1-12-3-4-15-11-17(9-10-18(15)19(12)30-32-21(25)26)28-22(33)27-16-7-5-14(6-8-16)13(2)29-31-20(23)24/h5-12H,3-4H2,1-2H3,(H4,23,24,31)(H4,25,26,32)(H2,27,28,33)
InChIKeyPTYXZWKQTVWFOY-UHFFFAOYSA-N
MW448.54 g/mol
LogP1.89
Rot. Bonds5

About 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea

1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea (PubChem CID 76562232) has the molecular formula C22H28N10O and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea.

Molecular Properties

Compound Name1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea
PubChem CID76562232
Molecular FormulaC22H28N10O
Molecular Weight448.54 g/mol
Exact Mass448.24
IUPAC Name1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea
SMILESCC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc3c(c2)CCC(C)C3=NN=C(N)N)cc1
InChIInChI=1S/C22H28N10O/c1-12-3-4-15-11-17(9-10-18(15)19(12)30-32-21(25)26)28-22(33)27-16-7-5-14(6-8-16)13(2)29-31-20(23)24/h5-12H,3-4H2,1-2H3,(H4,23,24,31)(H4,25,26,32)(H2,27,28,33)
InChIKeyPTYXZWKQTVWFOY-UHFFFAOYSA-N
XLogP1.89
TPSA194.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea?
The IUPAC name of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea (CID 76562232) is 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea.
What is the SMILES notation for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea?
The canonical SMILES for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea is CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc3c(c2)CCC(C)C3=NN=C(N)N)cc1.
What is the InChIKey of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea?
The InChIKey is PTYXZWKQTVWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N10O/c1-12-3-4-15-11-17(9-10-18(15)19(12)30-32-21(25)26)28-22(33)27-16-7-5-14(6-8-16)13(2)29-31-20(23)24/h5-12H,3-4H2,1-2H3,(H4,23,24,31)(H4,25,26,32)(H2,27,28,33).
What are the key properties of 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea?
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea has a molecular weight of 448.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[5-(diaminomethylidenehydrazinylidene)-6-methyl-7,8-dihydro-6H-naphthalen-2-yl]urea is sourced from PubChem (CID 76562232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).