2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide

C29H32N4O2 — CID 91350902

IUPAC2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
SMILESC/N=C(\CC#N)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIInChI=1S/C29H32N4O2/c1-31-29(12-15-30)33-24-7-5-6-22(19-24)26(18-21-13-16-32-17-14-21)23-10-11-27(34-2)28(20-23)35-25-8-3-4-9-25/h5-7,10-11,13-14,16-17,19-20,25-26H,3-4,8-9,12,18H2,1-2H3,(H,31,33)
InChIKeyMGNKURDRKFHJID-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.14
Rot. Bonds9

About 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide

2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide (PubChem CID 91350902) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide.

Molecular Properties

Compound Name2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
PubChem CID91350902
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide
SMILESC/N=C(\CC#N)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1
InChIInChI=1S/C29H32N4O2/c1-31-29(12-15-30)33-24-7-5-6-22(19-24)26(18-21-13-16-32-17-14-21)23-10-11-27(34-2)28(20-23)35-25-8-3-4-9-25/h5-7,10-11,13-14,16-17,19-20,25-26H,3-4,8-9,12,18H2,1-2H3,(H,31,33)
InChIKeyMGNKURDRKFHJID-UHFFFAOYSA-N
XLogP6.14
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-ethylurea
CID 73086463
1-[3-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 59094641
N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-1-phenylmethanesulfonamide
CID 21360946
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893
N-(benzenesulfonyl)-4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]benzamide
CID 19707450
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-2-oxoethanesulfonamide
CID 140672553
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
1-[4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-3-(2-methylphenyl)sulfonylurea
CID 56989314
3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]-N-methylaniline;N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]formamide
CID 142801506
methyl 4-[1-[3-cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]benzoate
CID 10874102
4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 159673916

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide?
The IUPAC name of 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide (CID 91350902) is 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide.
What is the SMILES notation for 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide?
The canonical SMILES for 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide is C/N=C(\CC#N)Nc1cccc(C(Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)c1.
What is the InChIKey of 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide?
The InChIKey is MGNKURDRKFHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-31-29(12-15-30)33-24-7-5-6-22(19-24)26(18-21-13-16-32-17-14-21)23-10-11-27(34-2)28(20-23)35-25-8-3-4-9-25/h5-7,10-11,13-14,16-17,19-20,25-26H,3-4,8-9,12,18H2,1-2H3,(H,31,33).
What are the key properties of 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide?
2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide has a molecular weight of 468.60 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-N'-methylethanimidamide is sourced from PubChem (CID 91350902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).