(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C42H56N6O4 — CID 10919602

IUPAC(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(/C=C/C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)CC1
InChIInChI=1S/C42H56N6O4/c1-51-39-13-5-3-11-37(39)47-31-27-45(28-32-47)25-9-7-23-43-41(49)21-19-35-15-17-36(18-16-35)20-22-42(50)44-24-8-10-26-46-29-33-48(34-30-46)38-12-4-6-14-40(38)52-2/h3-6,11-22H,7-10,23-34H2,1-2H3,(H,43,49)(H,44,50)/b21-19+,22-20+
InChIKeyICGNIALTNZWGJF-FLFKKZLDSA-N
MW708.95 g/mol
LogP5.17
Rot. Bonds18

About (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 10919602) has the molecular formula C42H56N6O4 and a molecular weight of 708.95 g/mol. Its IUPAC name is (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID10919602
Molecular FormulaC42H56N6O4
Molecular Weight708.95 g/mol
Exact Mass708.44
IUPAC Name(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(/C=C/C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)CC1
InChIInChI=1S/C42H56N6O4/c1-51-39-13-5-3-11-37(39)47-31-27-45(28-32-47)25-9-7-23-43-41(49)21-19-35-15-17-36(18-16-35)20-22-42(50)44-24-8-10-26-46-29-33-48(34-30-46)38-12-4-6-14-40(38)52-2/h3-6,11-22H,7-10,23-34H2,1-2H3,(H,43,49)(H,44,50)/b21-19+,22-20+
InChIKeyICGNIALTNZWGJF-FLFKKZLDSA-N
XLogP5.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.95
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 10919602) is (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(/C=C/C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is ICGNIALTNZWGJF-FLFKKZLDSA-N. The full InChI is InChI=1S/C42H56N6O4/c1-51-39-13-5-3-11-37(39)47-31-27-45(28-32-47)25-9-7-23-43-41(49)21-19-35-15-17-36(18-16-35)20-22-42(50)44-24-8-10-26-46-29-33-48(34-30-46)38-12-4-6-14-40(38)52-2/h3-6,11-22H,7-10,23-34H2,1-2H3,(H,43,49)(H,44,50)/b21-19+,22-20+.
What are the key properties of (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 708.95 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[4-[(E)-3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 10919602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).