N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide

C20H21Cl2N7O2 — CID 167106282

IUPACN-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C(\N)c1cccc(N2CCC(NC(=O)c3c(Cl)cc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O
InChIInChI=1S/C20H21Cl2N7O2/c21-14-6-12(29(9-23)10-24)7-15(22)17(14)20(31)27-11-4-5-28(8-11)16-3-1-2-13(18(16)30)19(25)26/h1-3,6-7,9-11,23-24,30H,4-5,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+
InChIKeyHXRLQJRUSIMMIV-WDBPGAOMSA-N
MW462.34 g/mol
LogP3.01
Rot. Bonds7

About N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide

N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide (PubChem CID 167106282) has the molecular formula C20H21Cl2N7O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
PubChem CID167106282
Molecular FormulaC20H21Cl2N7O2
Molecular Weight462.34 g/mol
Exact Mass461.11
IUPAC NameN-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C(\N)c1cccc(N2CCC(NC(=O)c3c(Cl)cc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O
InChIInChI=1S/C20H21Cl2N7O2/c21-14-6-12(29(9-23)10-24)7-15(22)17(14)20(31)27-11-4-5-28(8-11)16-3-1-2-13(18(16)30)19(25)26/h1-3,6-7,9-11,23-24,30H,4-5,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+
InChIKeyHXRLQJRUSIMMIV-WDBPGAOMSA-N
XLogP3.01
TPSA153.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.34
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The IUPAC name of N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide (CID 167106282) is N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide.
What is the SMILES notation for N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The canonical SMILES for N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide is [H]/N=C(\N)c1cccc(N2CCC(NC(=O)c3c(Cl)cc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O.
What is the InChIKey of N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
The InChIKey is HXRLQJRUSIMMIV-WDBPGAOMSA-N. The full InChI is InChI=1S/C20H21Cl2N7O2/c21-14-6-12(29(9-23)10-24)7-15(22)17(14)20(31)27-11-4-5-28(8-11)16-3-1-2-13(18(16)30)19(25)26/h1-3,6-7,9-11,23-24,30H,4-5,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+.
What are the key properties of N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide?
N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide has a molecular weight of 462.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide is sourced from PubChem (CID 167106282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).