(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium

C15H21Cl2N4O3+ — CID 21442382

IUPAC(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OCCC)[N+](C)(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C15H20Cl2N4O3/c1-5-8-24-13(18)21(4,15(23)20(2)3)14(22)19-10-6-7-11(16)12(17)9-10/h6-7,9,18H,5,8H2,1-4H3/p+1/b18-13-
InChIKeyHMNKGQAVNZAXDG-AQTBWJFISA-O
MW376.26 g/mol
LogP4.01
Rot. Bonds3

About (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium

(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium (PubChem CID 21442382) has the molecular formula C15H21Cl2N4O3+ and a molecular weight of 376.26 g/mol. Its IUPAC name is (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium
PubChem CID21442382
Molecular FormulaC15H21Cl2N4O3+
Molecular Weight376.26 g/mol
Exact Mass375.10
IUPAC Name(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium
SMILES[H]/N=C(\OCCC)[N+](C)(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C)C
InChIInChI=1S/C15H20Cl2N4O3/c1-5-8-24-13(18)21(4,15(23)20(2)3)14(22)19-10-6-7-11(16)12(17)9-10/h6-7,9,18H,5,8H2,1-4H3/p+1/b18-13-
InChIKeyHMNKGQAVNZAXDG-AQTBWJFISA-O
XLogP4.01
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 54418055
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CID 159240658
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CID 114230641
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CID 706860
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CID 4732949
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium?
The IUPAC name of (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium (CID 21442382) is (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium.
What is the SMILES notation for (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium?
The canonical SMILES for (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium is [H]/N=C(\OCCC)[N+](C)(C(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)N(C)C.
What is the InChIKey of (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium?
The InChIKey is HMNKGQAVNZAXDG-AQTBWJFISA-O. The full InChI is InChI=1S/C15H20Cl2N4O3/c1-5-8-24-13(18)21(4,15(23)20(2)3)14(22)19-10-6-7-11(16)12(17)9-10/h6-7,9,18H,5,8H2,1-4H3/p+1/b18-13-.
What are the key properties of (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium?
(3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium has a molecular weight of 376.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)carbamoyl-(dimethylcarbamoyl)-methyl-(C-propoxycarbonimidoyl)azanium is sourced from PubChem (CID 21442382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).