[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate

C20H24BrClN6O2 — CID 145093650

IUPAC[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate
SMILESCC/C(=N\N=C(/C)c1cccc(Br)c1)OCc1c(Cl)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C20H24BrClN6O2/c1-4-19(26-25-13(2)14-7-5-8-15(21)11-14)30-12-16-17(22)9-6-10-18(16)28(24)20(29)27(3)23/h5-11H,4,12,23-24H2,1-3H3/b25-13+,26-19+
InChIKeyAGBGHJWAHOGPPB-OXSKGNKOSA-N
MW495.81 g/mol
LogP4.46
Rot. Bonds6

About [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate

[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate (PubChem CID 145093650) has the molecular formula C20H24BrClN6O2 and a molecular weight of 495.81 g/mol. Its IUPAC name is [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate.

Molecular Properties

Compound Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate
PubChem CID145093650
Molecular FormulaC20H24BrClN6O2
Molecular Weight495.81 g/mol
Exact Mass494.08
IUPAC Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate
SMILESCC/C(=N\N=C(/C)c1cccc(Br)c1)OCc1c(Cl)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C20H24BrClN6O2/c1-4-19(26-25-13(2)14-7-5-8-15(21)11-14)30-12-16-17(22)9-6-10-18(16)28(24)20(29)27(3)23/h5-11H,4,12,23-24H2,1-3H3/b25-13+,26-19+
InChIKeyAGBGHJWAHOGPPB-OXSKGNKOSA-N
XLogP4.46
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.81
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

1,3-diamino-1-[3-chloro-2-[(6-methoxy-2-pyridinyl)oxymethyl]phenyl]-3-methylurea
CID 134547881
1,3-diamino-1-[2-[(5-chloro-2-ethyl-4-hydroxyphenoxy)methyl]-3-methoxyphenyl]-3-methylurea
CID 129110114
1,3-diamino-1-[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-ethoxyphenyl]-3-methylurea
CID 129110347
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
1,3-diamino-1-[3-chloro-2-[[1-(2,6-dimethoxy-3-pyridinyl)pyrazol-3-yl]oxymethyl]phenyl]-3-methylurea
CID 138495683
[2-[amino(methyl)amino]-6-methylphenyl]methyl N-[1-(1-methylpyrazol-3-yl)ethylidene]propanehydrazonate
CID 134557294
N-[1-(3-bromophenyl)ethylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3694594
(2,6-dichlorophenyl)methyl N-(3-carbamoylphenyl)-N-methylcarbamate
CID 70029834
1,3-diamino-1-[3-(difluoromethyl)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659566
3-bromo-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739345

Frequently Asked Questions

What is the IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate?
The IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate (CID 145093650) is [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate.
What is the SMILES notation for [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate?
The canonical SMILES for [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate is CC/C(=N\N=C(/C)c1cccc(Br)c1)OCc1c(Cl)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate?
The InChIKey is AGBGHJWAHOGPPB-OXSKGNKOSA-N. The full InChI is InChI=1S/C20H24BrClN6O2/c1-4-19(26-25-13(2)14-7-5-8-15(21)11-14)30-12-16-17(22)9-6-10-18(16)28(24)20(29)27(3)23/h5-11H,4,12,23-24H2,1-3H3/b25-13+,26-19+.
What are the key properties of [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate?
[2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate has a molecular weight of 495.81 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-[amino(methyl)carbamoyl]amino]-6-chlorophenyl]methyl (NE,1E)-N-[1-(3-bromophenyl)ethylidene]propanehydrazonate is sourced from PubChem (CID 145093650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).