(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide

C25H27N3O2 — CID 139377799

IUPAC(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
SMILESCC(C)Oc1cccc(NCc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)c1
InChIInChI=1S/C25H27N3O2/c1-18(2)30-22-10-6-9-21(16-22)27-17-20-8-5-7-19(15-20)13-14-25(29)28-24-12-4-3-11-23(24)26/h3-16,18,27H,17,26H2,1-2H3,(H,28,29)/b14-13+
InChIKeyJXPXBEXJJKGRHU-BUHFOSPRSA-N
MW401.51 g/mol
LogP5.32
Rot. Bonds8

About (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide (PubChem CID 139377799) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
PubChem CID139377799
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
SMILESCC(C)Oc1cccc(NCc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)c1
InChIInChI=1S/C25H27N3O2/c1-18(2)30-22-10-6-9-21(16-22)27-17-20-8-5-7-19(15-20)13-14-25(29)28-24-12-4-3-11-23(24)26/h3-16,18,27H,17,26H2,1-2H3,(H,28,29)/b14-13+
InChIKeyJXPXBEXJJKGRHU-BUHFOSPRSA-N
XLogP5.32
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide
CID 139368383
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(E)-3-(3-amino-4-fluorophenyl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39456289
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
N-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-4-methylbenzamide
CID 45255726
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
(E)-3-(3-aminophenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 39406540

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide (CID 139377799) is (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide is CC(C)Oc1cccc(NCc2cccc(/C=C/C(=O)Nc3ccccc3N)c2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is JXPXBEXJJKGRHU-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18(2)30-22-10-6-9-21(16-22)27-17-20-8-5-7-19(15-20)13-14-25(29)28-24-12-4-3-11-23(24)26/h3-16,18,27H,17,26H2,1-2H3,(H,28,29)/b14-13+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 139377799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).