4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide

C28H35ClN4O2 — CID 86763038

IUPAC4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESCC(C)(CNC(=O)C(N)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN4O2/c1-27(2,20-3-5-21(29)6-4-20)16-32-25(34)24(30)23-18-11-17-12-19(23)15-28(13-17,14-18)26(35)33-22-7-9-31-10-8-22/h3-10,17-19,23-24H,11-16,30H2,1-2H3,(H,32,34)(H,31,33,35)
InChIKeyBEFWMUMLIPAXFK-UHFFFAOYSA-N
MW495.07 g/mol
LogP4.54
Rot. Bonds7

About 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide

4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide (PubChem CID 86763038) has the molecular formula C28H35ClN4O2 and a molecular weight of 495.07 g/mol. Its IUPAC name is 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide
PubChem CID86763038
Molecular FormulaC28H35ClN4O2
Molecular Weight495.07 g/mol
Exact Mass494.24
IUPAC Name4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide
SMILESCC(C)(CNC(=O)C(N)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C28H35ClN4O2/c1-27(2,20-3-5-21(29)6-4-20)16-32-25(34)24(30)23-18-11-17-12-19(23)15-28(13-17,14-18)26(35)33-22-7-9-31-10-8-22/h3-10,17-19,23-24H,11-16,30H2,1-2H3,(H,32,34)(H,31,33,35)
InChIKeyBEFWMUMLIPAXFK-UHFFFAOYSA-N
XLogP4.54
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide (CID 86763038) is 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide is CC(C)(CNC(=O)C(N)C1C2CC3CC1CC(C(=O)Nc1ccncc1)(C3)C2)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
The InChIKey is BEFWMUMLIPAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2/c1-27(2,20-3-5-21(29)6-4-20)16-32-25(34)24(30)23-18-11-17-12-19(23)15-28(13-17,14-18)26(35)33-22-7-9-31-10-8-22/h3-10,17-19,23-24H,11-16,30H2,1-2H3,(H,32,34)(H,31,33,35).
What are the key properties of 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide?
4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-yladamantane-1-carboxamide is sourced from PubChem (CID 86763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).