1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone

C23H29N5O2 — CID 145145627

IUPAC1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1Cc1ccccc1
InChIInChI=1S/C23H29N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21(23(25)26)14-20(24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15,24-26H2,1H3/b20-14-
InChIKeySUDRRZVLUKMTPN-ZHZULCJRSA-N
MW407.52 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone

1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone (PubChem CID 145145627) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
PubChem CID145145627
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1Cc1ccccc1
InChIInChI=1S/C23H29N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21(23(25)26)14-20(24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15,24-26H2,1H3/b20-14-
InChIKeySUDRRZVLUKMTPN-ZHZULCJRSA-N
XLogP1.55
TPSA121.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone (CID 145145627) is 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1Cc1ccccc1.
What is the InChIKey of 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone?
The InChIKey is SUDRRZVLUKMTPN-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16(29)28-12-11-27(15-18(28)13-17-7-3-2-4-8-17)21(23(25)26)14-20(24)19-9-5-6-10-22(19)30/h2-10,14,18,30H,11-13,15,24-26H2,1H3/b20-14-.
What are the key properties of 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone?
1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone has a molecular weight of 407.52 g/mol, XLogP of 1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145145627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).