ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate

C21H30N2O3 — CID 56570012

IUPACethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C(C)C)C2CCCC2)cc1
InChIInChI=1S/C21H30N2O3/c1-4-26-21(25)14-11-17-9-12-18(13-10-17)22-20(24)15-23(16(2)3)19-7-5-6-8-19/h9-14,16,19H,4-8,15H2,1-3H3,(H,22,24)/b14-11+
InChIKeyYMHSNIQXPXKDLM-SDNWHVSQSA-N
MW358.48 g/mol
LogP3.85
Rot. Bonds8

About ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 56570012) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID56570012
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C(C)C)C2CCCC2)cc1
InChIInChI=1S/C21H30N2O3/c1-4-26-21(25)14-11-17-9-12-18(13-10-17)22-20(24)15-23(16(2)3)19-7-5-6-8-19/h9-14,16,19H,4-8,15H2,1-3H3,(H,22,24)/b14-11+
InChIKeyYMHSNIQXPXKDLM-SDNWHVSQSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate (CID 56570012) is ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN(C(C)C)C2CCCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is YMHSNIQXPXKDLM-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-26-21(25)14-11-17-9-12-18(13-10-17)22-20(24)15-23(16(2)3)19-7-5-6-8-19/h9-14,16,19H,4-8,15H2,1-3H3,(H,22,24)/b14-11+.
What are the key properties of ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 358.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[cyclopentyl(propan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 56570012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).