N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

C29H42FN5O3 — CID 88890366

IUPACN'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C29H42FN5O3/c1-20(21(2)35-13-4-5-23(17-35)22-6-8-24(30)9-7-22)28(32-19-31)29(36)34-14-10-25(11-15-34)33-26-12-16-38-18-27(26)37-3/h6-9,19,23,25-27,33H,2,4-5,10-18H2,1,3H3,(H2,31,32)/b28-20-
InChIKeyURUYWCVVOZQREJ-RRAHZORUSA-N
MW527.69 g/mol
LogP3.16
Rot. Bonds8

About N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide

N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890366) has the molecular formula C29H42FN5O3 and a molecular weight of 527.69 g/mol. Its IUPAC name is N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
PubChem CID88890366
Molecular FormulaC29H42FN5O3
Molecular Weight527.69 g/mol
Exact Mass527.33
IUPAC NameN'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C29H42FN5O3/c1-20(21(2)35-13-4-5-23(17-35)22-6-8-24(30)9-7-22)28(32-19-31)29(36)34-14-10-25(11-15-34)33-26-12-16-38-18-27(26)37-3/h6-9,19,23,25-27,33H,2,4-5,10-18H2,1,3H3,(H2,31,32)/b28-20-
InChIKeyURUYWCVVOZQREJ-RRAHZORUSA-N
XLogP3.16
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide (CID 88890366) is N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(NC2CCOCC2OC)CC1)N1CCCC(c2ccc(F)cc2)C1.
What is the InChIKey of N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
The InChIKey is URUYWCVVOZQREJ-RRAHZORUSA-N. The full InChI is InChI=1S/C29H42FN5O3/c1-20(21(2)35-13-4-5-23(17-35)22-6-8-24(30)9-7-22)28(32-19-31)29(36)34-14-10-25(11-15-34)33-26-12-16-38-18-27(26)37-3/h6-9,19,23,25-27,33H,2,4-5,10-18H2,1,3H3,(H2,31,32)/b28-20-.
What are the key properties of N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide has a molecular weight of 527.69 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-4-[3-(4-fluorophenyl)piperidin-1-yl]-1-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-3-methyl-1-oxopenta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).