N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide

C29H33N5O4 — CID 66818648

IUPACN-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1
InChIInChI=1S/C29H33N5O4/c1-34(2)29(36)19-5-13-24(14-6-19)38-26-16-20(28(35)33-22-9-7-21(30)8-10-22)15-25(17-26)37-23-11-3-18(4-12-23)27(31)32/h3-6,11-17,21-22H,7-10,30H2,1-2H3,(H3,31,32)(H,33,35)
InChIKeyCTEOJNOTSAZKHV-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.26
Rot. Bonds8

About N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide

N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide (PubChem CID 66818648) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
PubChem CID66818648
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC NameN-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1
InChIInChI=1S/C29H33N5O4/c1-34(2)29(36)19-5-13-24(14-6-19)38-26-16-20(28(35)33-22-9-7-21(30)8-10-22)15-25(17-26)37-23-11-3-18(4-12-23)27(31)32/h3-6,11-17,21-22H,7-10,30H2,1-2H3,(H3,31,32)(H,33,35)
InChIKeyCTEOJNOTSAZKHV-UHFFFAOYSA-N
XLogP4.26
TPSA143.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.26
H-Bond Donors ≤ 54
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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Related Compounds

tert-butyl N-[4-[[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-[4-(dimethylcarbamoyl)phenoxy]benzoyl]amino]cyclohexyl]carbamate
CID 87166983
3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
CID 141280421
ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
CID 66818762
N-(4-aminocyclohexyl)-3-[(6-amino-3-pyridinyl)oxy]-5-phenoxybenzamide
CID 141280523
ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818243
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
4-N-(4-aminocyclohexyl)benzene-1,4-dicarboxamide;hydrochloride
CID 119478160
3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
CID 68787822
N-(4-aminocyclohexyl)-6-(4-bromophenoxy)pyridine-3-carboxamide
CID 119474511
N-(4-aminocyclohexyl)-4-prop-2-enoxybenzamide;hydrochloride
CID 119478238
[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
CID 141280481
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide (CID 66818648) is N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(C(=O)N(C)C)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide?
The InChIKey is CTEOJNOTSAZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-34(2)29(36)19-5-13-24(14-6-19)38-26-16-20(28(35)33-22-9-7-21(30)8-10-22)15-25(17-26)37-23-11-3-18(4-12-23)27(31)32/h3-6,11-17,21-22H,7-10,30H2,1-2H3,(H3,31,32)(H,33,35).
What are the key properties of N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide?
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide has a molecular weight of 515.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide is sourced from PubChem (CID 66818648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).