(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide

C25H32ClN3O — CID 166797939

IUPAC(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide
SMILESC=C(NCC1=CC(/C(=C\C)NC(=O)/C=C(\C)C2=CCCN=C2)=C(Cl)C=CC1)C(C)C
InChIInChI=1S/C25H32ClN3O/c1-6-24(29-25(30)13-18(4)21-10-8-12-27-16-21)22-14-20(9-7-11-23(22)26)15-28-19(5)17(2)3/h6-7,10-11,13-14,16-17,28H,5,8-9,12,15H2,1-4H3,(H,29,30)/b18-13+,24-6+
InChIKeyYUCFUYFQFBLKEM-RTPRMYOTSA-N
MW426.00 g/mol
LogP5.49
Rot. Bonds8

About (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide

(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide (PubChem CID 166797939) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide
PubChem CID166797939
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide
SMILESC=C(NCC1=CC(/C(=C\C)NC(=O)/C=C(\C)C2=CCCN=C2)=C(Cl)C=CC1)C(C)C
InChIInChI=1S/C25H32ClN3O/c1-6-24(29-25(30)13-18(4)21-10-8-12-27-16-21)22-14-20(9-7-11-23(22)26)15-28-19(5)17(2)3/h6-7,10-11,13-14,16-17,28H,5,8-9,12,15H2,1-4H3,(H,29,30)/b18-13+,24-6+
InChIKeyYUCFUYFQFBLKEM-RTPRMYOTSA-N
XLogP5.49
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide?
The IUPAC name of (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide (CID 166797939) is (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide?
The canonical SMILES for (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide is C=C(NCC1=CC(/C(=C\C)NC(=O)/C=C(\C)C2=CCCN=C2)=C(Cl)C=CC1)C(C)C.
What is the InChIKey of (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide?
The InChIKey is YUCFUYFQFBLKEM-RTPRMYOTSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-6-24(29-25(30)13-18(4)21-10-8-12-27-16-21)22-14-20(9-7-11-23(22)26)15-28-19(5)17(2)3/h6-7,10-11,13-14,16-17,28H,5,8-9,12,15H2,1-4H3,(H,29,30)/b18-13+,24-6+.
What are the key properties of (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide?
(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide has a molecular weight of 426.00 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide is sourced from PubChem (CID 166797939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).