ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate

C31H37N5O5 — CID 66818762

IUPACethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1
InChIInChI=1S/C31H37N5O5/c1-2-39-30(34)20-3-11-25(12-4-20)40-27-17-21(31(38)36-24-7-5-22(33)6-8-24)18-28(19-27)41-26-13-9-23(10-14-26)35-29(37)15-16-32/h3-4,9-14,17-19,22,24,34H,2,5-8,15-16,32-33H2,1H3,(H,35,37)(H,36,38)/b34-30-
InChIKeyBZDQABJGCBKWTH-BVNFUTIRSA-N
MW559.67 g/mol
LogP4.92
Rot. Bonds11

About ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate

ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate (PubChem CID 66818762) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
PubChem CID66818762
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nameethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1
InChIInChI=1S/C31H37N5O5/c1-2-39-30(34)20-3-11-25(12-4-20)40-27-17-21(31(38)36-24-7-5-22(33)6-8-24)18-28(19-27)41-26-13-9-23(10-14-26)35-29(37)15-16-32/h3-4,9-14,17-19,22,24,34H,2,5-8,15-16,32-33H2,1H3,(H,35,37)(H,36,38)/b34-30-
InChIKeyBZDQABJGCBKWTH-BVNFUTIRSA-N
XLogP4.92
TPSA161.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818243
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
CID 66818648
3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-N-cyclopropylbenzamide
CID 141280421
N-(4-aminocyclohexyl)-3-[(6-amino-3-pyridinyl)oxy]-5-phenoxybenzamide
CID 141280523
3-cyclopentyl-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 2446291
N-cyclopropyl-4-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]benzamide
CID 43053059
[4-[[3-[4-(aminomethyl)phenoxy]-5-hydroxybenzoyl]amino]cyclohexyl]carbamic acid
CID 141280419
N-cyclohexyl-4-(propanoylamino)benzamide
CID 977209
N,N'-bis[4-(cyclohexylcarbamoyl)phenyl]hexanediamide
CID 43878588
3-amino-N-[4-[4-(2-methoxyethyl)phenoxy]phenyl]propanamide
CID 119321262
N-cyclohexyl-4-[4-(methylamino)butanoylamino]benzamide;hydrochloride
CID 119747154
4-(cyclopropylcarbamoylamino)-N-[4-(3-methylphenoxy)phenyl]benzamide
CID 55678662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate (CID 66818762) is ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(Oc2cc(Oc3ccc(NC(=O)CCN)cc3)cc(C(=O)NC3CCC(N)CC3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate?
The InChIKey is BZDQABJGCBKWTH-BVNFUTIRSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-2-39-30(34)20-3-11-25(12-4-20)40-27-17-21(31(38)36-24-7-5-22(33)6-8-24)18-28(19-27)41-26-13-9-23(10-14-26)35-29(37)15-16-32/h3-4,9-14,17-19,22,24,34H,2,5-8,15-16,32-33H2,1H3,(H,35,37)(H,36,38)/b34-30-.
What are the key properties of ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate?
ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate has a molecular weight of 559.67 g/mol, XLogP of 4.92, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-aminocyclohexyl)carbamoyl]-5-[4-(3-aminopropanoylamino)phenoxy]phenoxy]benzenecarboximidate is sourced from PubChem (CID 66818762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).