ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate

C26H37N5O5 — CID 46196002

IUPACethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C26H37N5O5/c1-4-26(24(33)36-5-2)11-14-31(15-12-26)23(32)22(16-19-6-8-21(35-3)9-7-19)30-25(34)28-13-10-20-17-27-18-29-20/h6-9,17-18,22H,4-5,10-16H2,1-3H3,(H,27,29)(H2,28,30,34)
InChIKeyWPOYCTRYLMQZDM-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.45
Rot. Bonds11

About ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate

ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 46196002) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
PubChem CID46196002
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Nameethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C26H37N5O5/c1-4-26(24(33)36-5-2)11-14-31(15-12-26)23(32)22(16-19-6-8-21(35-3)9-7-19)30-25(34)28-13-10-20-17-27-18-29-20/h6-9,17-18,22H,4-5,10-16H2,1-3H3,(H,27,29)(H2,28,30,34)
InChIKeyWPOYCTRYLMQZDM-UHFFFAOYSA-N
XLogP2.45
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate (CID 46196002) is ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1(CC)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is WPOYCTRYLMQZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-4-26(24(33)36-5-2)11-14-31(15-12-26)23(32)22(16-19-6-8-21(35-3)9-7-19)30-25(34)28-13-10-20-17-27-18-29-20/h6-9,17-18,22H,4-5,10-16H2,1-3H3,(H,27,29)(H2,28,30,34).
What are the key properties of ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate?
ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46196002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).