N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide

C22H28N4O3 — CID 39633785

IUPACN-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1)NC1CC1
InChIInChI=1S/C22H28N4O3/c27-20(23-18-6-7-18)15-25-11-13-26(14-12-25)21(28)10-3-16-1-4-17(5-2-16)22(29)24-19-8-9-19/h1-5,10,18-19H,6-9,11-15H2,(H,23,27)(H,24,29)/b10-3+
InChIKeyHZRZGZGMVZIJOC-XCVCLJGOSA-N
MW396.49 g/mol
LogP1.01
Rot. Bonds7

About N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 39633785) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID39633785
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESO=C(CN1CCN(C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1)NC1CC1
InChIInChI=1S/C22H28N4O3/c27-20(23-18-6-7-18)15-25-11-13-26(14-12-25)21(28)10-3-16-1-4-17(5-2-16)22(29)24-19-8-9-19/h1-5,10,18-19H,6-9,11-15H2,(H,23,27)(H,24,29)/b10-3+
InChIKeyHZRZGZGMVZIJOC-XCVCLJGOSA-N
XLogP1.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.01
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

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N-cyclopropyl-2-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 31426569
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
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N-cyclopropyl-4-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methoxy]benzamide
CID 71841529
2-[4-[3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 126798500
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
4-[(E)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 75535665
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 39633785) is N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide is O=C(CN1CCN(C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CC1)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is HZRZGZGMVZIJOC-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20(23-18-6-7-18)15-25-11-13-26(14-12-25)21(28)10-3-16-1-4-17(5-2-16)22(29)24-19-8-9-19/h1-5,10,18-19H,6-9,11-15H2,(H,23,27)(H,24,29)/b10-3+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 39633785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).