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

C27H33N3O — CID 118699503

IUPAC(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H33N3O/c28-24-3-1-2-4-25(24)30-26(31)10-9-19-5-7-20(8-6-19)17-29-18-27-14-21-11-22(15-27)13-23(12-21)16-27/h1-10,21-23,29H,11-18,28H2,(H,30,31)/b10-9+
InChIKeyRYHHEISRDHEESD-MDZDMXLPSA-N
MW415.58 g/mol
LogP5.23
Rot. Bonds7

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

(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 118699503) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID118699503
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H33N3O/c28-24-3-1-2-4-25(24)30-26(31)10-9-19-5-7-20(8-6-19)17-29-18-27-14-21-11-22(15-27)13-23(12-21)16-27/h1-10,21-23,29H,11-18,28H2,(H,30,31)/b10-9+
InChIKeyRYHHEISRDHEESD-MDZDMXLPSA-N
XLogP5.23
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.23
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-adamantylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 46199541
(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-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(E)-N-(2-aminophenyl)-3-[4-[[cyclohexylmethyl(methyl)amino]methyl]phenyl]prop-2-enamide
CID 118699488
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
CID 66893848

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (CID 118699503) is (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccc(CNCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is RYHHEISRDHEESD-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H33N3O/c28-24-3-1-2-4-25(24)30-26(31)10-9-19-5-7-20(8-6-19)17-29-18-27-14-21-11-22(15-27)13-23(12-21)16-27/h1-10,21-23,29H,11-18,28H2,(H,30,31)/b10-9+.
What are the key properties of (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
(E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide has a molecular weight of 415.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-adamantylmethylamino)methyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 118699503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).