N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide

C25H39N5 — CID 138569806

IUPACN-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide
SMILESC=C(NC1=CC(CC[C@H](C#N)CN2CCCC2)[C@H](CC)C=C1)N/C(C=C(C)C)=N/C
InChIInChI=1S/C25H39N5/c1-6-22-11-12-24(28-20(4)29-25(27-5)15-19(2)3)16-23(22)10-9-21(17-26)18-30-13-7-8-14-30/h11-12,15-16,21-23,28H,4,6-10,13-14,18H2,1-3,5H3,(H,27,29)/t21-,22-,23?/m1/s1
InChIKeyJMLKNQWEPCXZMG-WELAQSEPSA-N
MW409.62 g/mol
LogP4.74
Rot. Bonds10

About N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide

N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide (PubChem CID 138569806) has the molecular formula C25H39N5 and a molecular weight of 409.62 g/mol. Its IUPAC name is N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

Compound NameN-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide
PubChem CID138569806
Molecular FormulaC25H39N5
Molecular Weight409.62 g/mol
Exact Mass409.32
IUPAC NameN-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide
SMILESC=C(NC1=CC(CC[C@H](C#N)CN2CCCC2)[C@H](CC)C=C1)N/C(C=C(C)C)=N/C
InChIInChI=1S/C25H39N5/c1-6-22-11-12-24(28-20(4)29-25(27-5)15-19(2)3)16-23(22)10-9-21(17-26)18-30-13-7-8-14-30/h11-12,15-16,21-23,28H,4,6-10,13-14,18H2,1-3,5H3,(H,27,29)/t21-,22-,23?/m1/s1
InChIKeyJMLKNQWEPCXZMG-WELAQSEPSA-N
XLogP4.74
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide?
The IUPAC name of N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide (CID 138569806) is N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide.
What is the SMILES notation for N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide?
The canonical SMILES for N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide is C=C(NC1=CC(CC[C@H](C#N)CN2CCCC2)[C@H](CC)C=C1)N/C(C=C(C)C)=N/C.
What is the InChIKey of N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide?
The InChIKey is JMLKNQWEPCXZMG-WELAQSEPSA-N. The full InChI is InChI=1S/C25H39N5/c1-6-22-11-12-24(28-20(4)29-25(27-5)15-19(2)3)16-23(22)10-9-21(17-26)18-30-13-7-8-14-30/h11-12,15-16,21-23,28H,4,6-10,13-14,18H2,1-3,5H3,(H,27,29)/t21-,22-,23?/m1/s1.
What are the key properties of N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide?
N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide has a molecular weight of 409.62 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(4R)-3-[(3S)-3-cyano-4-pyrrolidin-1-ylbutyl]-4-ethylcyclohexa-1,5-dien-1-yl]amino]ethenyl]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 138569806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).