N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide

C21H29N5O3 — CID 176519824

IUPACN-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide
SMILESC=C=C/C(=C\C(=C\N1CCN(C(C)=O)CC1)NC(=O)C=C)NCC(=O)N(C)C=C
InChIInChI=1S/C21H29N5O3/c1-6-9-18(22-15-21(29)24(5)8-3)14-19(23-20(28)7-2)16-25-10-12-26(13-11-25)17(4)27/h7-9,14,16,22H,1-3,10-13,15H2,4-5H3,(H,23,28)/b18-14+,19-16-
InChIKeyIDFPKCABZLAIQA-RVJCWKLDSA-N
MW399.50 g/mol
LogP0.71
Rot. Bonds9

About N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide

N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide (PubChem CID 176519824) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide
PubChem CID176519824
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC NameN-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide
SMILESC=C=C/C(=C\C(=C\N1CCN(C(C)=O)CC1)NC(=O)C=C)NCC(=O)N(C)C=C
InChIInChI=1S/C21H29N5O3/c1-6-9-18(22-15-21(29)24(5)8-3)14-19(23-20(28)7-2)16-25-10-12-26(13-11-25)17(4)27/h7-9,14,16,22H,1-3,10-13,15H2,4-5H3,(H,23,28)/b18-14+,19-16-
InChIKeyIDFPKCABZLAIQA-RVJCWKLDSA-N
XLogP0.71
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide?
The IUPAC name of N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide (CID 176519824) is N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide.
What is the SMILES notation for N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide?
The canonical SMILES for N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide is C=C=C/C(=C\C(=C\N1CCN(C(C)=O)CC1)NC(=O)C=C)NCC(=O)N(C)C=C.
What is the InChIKey of N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide?
The InChIKey is IDFPKCABZLAIQA-RVJCWKLDSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-6-9-18(22-15-21(29)24(5)8-3)14-19(23-20(28)7-2)16-25-10-12-26(13-11-25)17(4)27/h7-9,14,16,22H,1-3,10-13,15H2,4-5H3,(H,23,28)/b18-14+,19-16-.
What are the key properties of N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide?
N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide has a molecular weight of 399.50 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-1-(4-acetylpiperazin-1-yl)-4-[[2-[ethenyl(methyl)amino]-2-oxoethyl]amino]hepta-1,3,5,6-tetraen-2-yl]prop-2-enamide is sourced from PubChem (CID 176519824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).