4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide

C41H37N3O4 — CID 134817475

IUPAC4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide
SMILESC#CCCCN(CCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C41H37N3O4/c1-2-3-10-25-44(41(47)35-17-15-34(16-18-35)40(46)33-13-8-5-9-14-33)26-27-48-38-23-20-32(21-24-38)36-19-22-37(42-30-36)28-39(45)43-29-31-11-6-4-7-12-31/h1,4-9,11-24,30H,3,10,25-29H2,(H,43,45)
InChIKeyONBPAJNUIMVNAE-UHFFFAOYSA-N
MW635.76 g/mol
LogP6.77
Rot. Bonds15

About 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide

4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide (PubChem CID 134817475) has the molecular formula C41H37N3O4 and a molecular weight of 635.76 g/mol. Its IUPAC name is 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide
PubChem CID134817475
Molecular FormulaC41H37N3O4
Molecular Weight635.76 g/mol
Exact Mass635.28
IUPAC Name4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide
SMILESC#CCCCN(CCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C41H37N3O4/c1-2-3-10-25-44(41(47)35-17-15-34(16-18-35)40(46)33-13-8-5-9-14-33)26-27-48-38-23-20-32(21-24-38)36-19-22-37(42-30-36)28-39(45)43-29-31-11-6-4-7-12-31/h1,4-9,11-24,30H,3,10,25-29H2,(H,43,45)
InChIKeyONBPAJNUIMVNAE-UHFFFAOYSA-N
XLogP6.77
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide?
The IUPAC name of 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide (CID 134817475) is 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide.
What is the SMILES notation for 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide?
The canonical SMILES for 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide is C#CCCCN(CCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide?
The InChIKey is ONBPAJNUIMVNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O4/c1-2-3-10-25-44(41(47)35-17-15-34(16-18-35)40(46)33-13-8-5-9-14-33)26-27-48-38-23-20-32(21-24-38)36-19-22-37(42-30-36)28-39(45)43-29-31-11-6-4-7-12-31/h1,4-9,11-24,30H,3,10,25-29H2,(H,43,45).
What are the key properties of 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide?
4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide has a molecular weight of 635.76 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[2-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]ethyl]-N-pent-4-ynylbenzamide is sourced from PubChem (CID 134817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).