N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

C18H19ClN4O5 — CID 118709823

IUPACN-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/C(N)=N/Cc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19ClN4O5/c1-27-15-7-12(14(23(25)26)9-16(15)28-2)8-17(24)22-18(20)21-10-11-3-5-13(19)6-4-11/h3-7,9H,8,10H2,1-2H3,(H3,20,21,22,24)
InChIKeyXSNYMTFMUGNRCZ-UHFFFAOYSA-N
MW406.83 g/mol
LogP2.44
Rot. Bonds7

About N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (PubChem CID 118709823) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
PubChem CID118709823
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC NameN-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/C(N)=N/Cc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19ClN4O5/c1-27-15-7-12(14(23(25)26)9-16(15)28-2)8-17(24)22-18(20)21-10-11-3-5-13(19)6-4-11/h3-7,9H,8,10H2,1-2H3,(H3,20,21,22,24)
InChIKeyXSNYMTFMUGNRCZ-UHFFFAOYSA-N
XLogP2.44
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
2-(4-chlorophenyl)-N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 110515806
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2250821
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
CID 144773362
CID 144773362
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
2-(5-chloro-4-methoxy-2-nitrophenyl)acetic acid
CID 171003063

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The IUPAC name of N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (CID 118709823) is N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The canonical SMILES for N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is COc1cc(CC(=O)N/C(N)=N/Cc2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The InChIKey is XSNYMTFMUGNRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-27-15-7-12(14(23(25)26)9-16(15)28-2)8-17(24)22-18(20)21-10-11-3-5-13(19)6-4-11/h3-7,9H,8,10H2,1-2H3,(H3,20,21,22,24).
What are the key properties of N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide has a molecular weight of 406.83 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 118709823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).