N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide

C23H32N4O4 — CID 55491808

IUPACN-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H32N4O4/c1-31-17-3-11-24-21(28)18-25-13-15-26(16-14-25)22(29)10-7-19-5-8-20(9-6-19)27-12-2-4-23(27)30/h5-10H,2-4,11-18H2,1H3,(H,24,28)/b10-7+
InChIKeyXLKVSMUGEIKLQU-JXMROGBWSA-N
MW428.53 g/mol
LogP1.12
Rot. Bonds9

About N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 55491808) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID55491808
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)CC1
InChIInChI=1S/C23H32N4O4/c1-31-17-3-11-24-21(28)18-25-13-15-26(16-14-25)22(29)10-7-19-5-8-20(9-6-19)27-12-2-4-23(27)30/h5-10H,2-4,11-18H2,1H3,(H,24,28)/b10-7+
InChIKeyXLKVSMUGEIKLQU-JXMROGBWSA-N
XLogP1.12
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55546303
2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 8945171
N-(3-methoxypropyl)-2-[4-[2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]acetamide
CID 55429014
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817436
2-[4-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55575458
2-[4-[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55427316
N-(3-methoxypropyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 94869868
1-[4-[(E)-3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 36508764
1-[4-[(E)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]pyrrolidin-2-one
CID 24610507
1-[4-[(E)-3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-3-oxoprop-1-enyl]phenyl]pyrrolidin-2-one
CID 166255507
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide (CID 55491808) is N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)/C=C/c2ccc(N3CCCC3=O)cc2)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is XLKVSMUGEIKLQU-JXMROGBWSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-31-17-3-11-24-21(28)18-25-13-15-26(16-14-25)22(29)10-7-19-5-8-20(9-6-19)27-12-2-4-23(27)30/h5-10H,2-4,11-18H2,1H3,(H,24,28)/b10-7+.
What are the key properties of N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 428.53 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55491808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).