ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate

C23H36N4O5 — CID 3470484

IUPACethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate
SMILESCCOCCCNC(=O)c1cc(NC(=O)NCC(=O)OCC)ccc1N1CCC(C)CC1
InChIInChI=1S/C23H36N4O5/c1-4-31-14-6-11-24-22(29)19-15-18(26-23(30)25-16-21(28)32-5-2)7-8-20(19)27-12-9-17(3)10-13-27/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H,24,29)(H2,25,26,30)
InChIKeyZUCIKIKBIQKMAR-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.76
Rot. Bonds11

About ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate

ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate (PubChem CID 3470484) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate
PubChem CID3470484
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nameethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate
SMILESCCOCCCNC(=O)c1cc(NC(=O)NCC(=O)OCC)ccc1N1CCC(C)CC1
InChIInChI=1S/C23H36N4O5/c1-4-31-14-6-11-24-22(29)19-15-18(26-23(30)25-16-21(28)32-5-2)7-8-20(19)27-12-9-17(3)10-13-27/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H,24,29)(H2,25,26,30)
InChIKeyZUCIKIKBIQKMAR-UHFFFAOYSA-N
XLogP2.76
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(propanoylamino)benzamide
CID 4027553
5-(butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3631176
5-[[(2R)-2-chloropropanoyl]amino]-N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 7306724
N-(3-ethoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(naphthalen-1-ylcarbamoylamino)benzamide
CID 42662115
N-(3-ethoxypropyl)-5-[(4-methoxybenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3439444
5-(tert-butylcarbamoylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42753069
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3883990
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(pentanoylamino)benzamide
CID 4020156
5-(cyclobutanecarbonylamino)-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 42752967

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate (CID 3470484) is ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate is CCOCCCNC(=O)c1cc(NC(=O)NCC(=O)OCC)ccc1N1CCC(C)CC1.
What is the InChIKey of ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate?
The InChIKey is ZUCIKIKBIQKMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-4-31-14-6-11-24-22(29)19-15-18(26-23(30)25-16-21(28)32-5-2)7-8-20(19)27-12-9-17(3)10-13-27/h7-8,15,17H,4-6,9-14,16H2,1-3H3,(H,24,29)(H2,25,26,30).
What are the key properties of ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate?
ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate has a molecular weight of 448.56 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3-ethoxypropylcarbamoyl)-4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]acetate is sourced from PubChem (CID 3470484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).