(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide

C26H31N3O — CID 46199541

IUPAC(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H31N3O/c27-23-3-1-2-4-24(23)29-25(30)10-9-18-5-7-19(8-6-18)17-28-26-14-20-11-21(15-26)13-22(12-20)16-26/h1-10,20-22,28H,11-17,27H2,(H,29,30)/b10-9+
InChIKeyIFALMIROFQNMGM-MDZDMXLPSA-N
MW401.55 g/mol
LogP4.98
Rot. Bonds6

About (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide

(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 46199541) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID46199541
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H31N3O/c27-23-3-1-2-4-24(23)29-25(30)10-9-18-5-7-19(8-6-18)17-28-26-14-20-11-21(15-26)13-22(12-20)16-26/h1-10,20-22,28H,11-17,27H2,(H,29,30)/b10-9+
InChIKeyIFALMIROFQNMGM-MDZDMXLPSA-N
XLogP4.98
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 118699503
methyl (E)-3-[4-[(1-adamantylamino)methyl]phenyl]prop-2-enoate
CID 58415743
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
(Z)-N-(2-aminophenyl)-3-[4-[(2-methoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893904
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
(E)-3-[4-[[[(5S,7R)-3-chloro-1-adamantyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 71600457
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-N-hydroxy-3-[4-[[[3-(hydroxymethyl)-1-adamantyl]amino]methyl]phenyl]prop-2-enamide
CID 73353364
(E)-N-(2-aminophenyl)-3-[4-[[cyclohexylmethyl(methyl)amino]methyl]phenyl]prop-2-enamide
CID 118699488
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (CID 46199541) is (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is IFALMIROFQNMGM-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H31N3O/c27-23-3-1-2-4-24(23)29-25(30)10-9-18-5-7-19(8-6-18)17-28-26-14-20-11-21(15-26)13-22(12-20)16-26/h1-10,20-22,28H,11-17,27H2,(H,29,30)/b10-9+.
What are the key properties of (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
(E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide has a molecular weight of 401.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 46199541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).