(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide

C26H35N3O — CID 44535217

IUPAC(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(CNC(=O)/C=C/c2ccc(CNC3CCNCC3)cc2)cc1
InChIInChI=1S/C26H35N3O/c1-26(2,3)23-11-8-22(9-12-23)19-29-25(30)13-10-20-4-6-21(7-5-20)18-28-24-14-16-27-17-15-24/h4-13,24,27-28H,14-19H2,1-3H3,(H,29,30)/b13-10+
InChIKeySYRGUJBWNYHJDM-JLHYYAGUSA-N
MW405.59 g/mol
LogP4.16
Rot. Bonds7

About (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide

(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide (PubChem CID 44535217) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide
PubChem CID44535217
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(CNC(=O)/C=C/c2ccc(CNC3CCNCC3)cc2)cc1
InChIInChI=1S/C26H35N3O/c1-26(2,3)23-11-8-22(9-12-23)19-29-25(30)13-10-20-4-6-21(7-5-20)18-28-24-14-16-27-17-15-24/h4-13,24,27-28H,14-19H2,1-3H3,(H,29,30)/b13-10+
InChIKeySYRGUJBWNYHJDM-JLHYYAGUSA-N
XLogP4.16
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
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-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide (CID 44535217) is (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide is CC(C)(C)c1ccc(CNC(=O)/C=C/c2ccc(CNC3CCNCC3)cc2)cc1.
What is the InChIKey of (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide?
The InChIKey is SYRGUJBWNYHJDM-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H35N3O/c1-26(2,3)23-11-8-22(9-12-23)19-29-25(30)13-10-20-4-6-21(7-5-20)18-28-24-14-16-27-17-15-24/h4-13,24,27-28H,14-19H2,1-3H3,(H,29,30)/b13-10+.
What are the key properties of (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide?
(E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide has a molecular weight of 405.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-tert-butylphenyl)methyl]-3-[4-[(piperidin-4-ylamino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 44535217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).