4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C23H26N4O4 — CID 56510594

IUPAC4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)/C=C/c3ccc(OCC(N)=O)cc3)CC2)c1
InChIInChI=1S/C23H26N4O4/c1-17-3-2-4-19(15-17)25-23(30)27-13-11-26(12-14-27)22(29)10-7-18-5-8-20(9-6-18)31-16-21(24)28/h2-10,15H,11-14,16H2,1H3,(H2,24,28)(H,25,30)/b10-7+
InChIKeyLDLWTEGBKHGKAY-JXMROGBWSA-N
MW422.49 g/mol
LogP2.25
Rot. Bonds6

About 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 56510594) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID56510594
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)/C=C/c3ccc(OCC(N)=O)cc3)CC2)c1
InChIInChI=1S/C23H26N4O4/c1-17-3-2-4-19(15-17)25-23(30)27-13-11-26(12-14-27)22(29)10-7-18-5-8-20(9-6-18)31-16-21(24)28/h2-10,15H,11-14,16H2,1H3,(H2,24,28)(H,25,30)/b10-7+
InChIKeyLDLWTEGBKHGKAY-JXMROGBWSA-N
XLogP2.25
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509036
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 134030137
2-[4-[(E)-3-[3-(methylamino)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 122133625
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
CID 76854308
N-[4-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 55887140
4-(1-amino-1-sulfanylidenepropan-2-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 63343703
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547
4-(2-amino-2-hydroxyiminoethyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 77011865
1-N-(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 16645831
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 56510594) is 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)/C=C/c3ccc(OCC(N)=O)cc3)CC2)c1.
What is the InChIKey of 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is LDLWTEGBKHGKAY-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17-3-2-4-19(15-17)25-23(30)27-13-11-26(12-14-27)22(29)10-7-18-5-8-20(9-6-18)31-16-21(24)28/h2-10,15H,11-14,16H2,1H3,(H2,24,28)(H,25,30)/b10-7+.
What are the key properties of 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56510594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).