2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C32H43FN4O4 — CID 4283754

IUPAC2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CCCN1CCOCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C32H43FN4O4/c33-28-6-4-24(5-7-28)21-37(22-29-3-1-12-41-29)30(38)23-36(9-2-8-35-10-13-40-14-11-35)31(39)34-32-18-25-15-26(19-32)17-27(16-25)20-32/h1,3-7,12,25-27H,2,8-11,13-23H2,(H,34,39)
InChIKeyCSWIXMVTPQOVDH-UHFFFAOYSA-N
MW566.72 g/mol
LogP4.65
Rot. Bonds11

About 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 4283754) has the molecular formula C32H43FN4O4 and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID4283754
Molecular FormulaC32H43FN4O4
Molecular Weight566.72 g/mol
Exact Mass566.33
IUPAC Name2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN(CCCN1CCOCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(F)cc1)Cc1ccco1
InChIInChI=1S/C32H43FN4O4/c33-28-6-4-24(5-7-28)21-37(22-29-3-1-12-41-29)30(38)23-36(9-2-8-35-10-13-40-14-11-35)31(39)34-32-18-25-15-26(19-32)17-27(16-25)20-32/h1,3-7,12,25-27H,2,8-11,13-23H2,(H,34,39)
InChIKeyCSWIXMVTPQOVDH-UHFFFAOYSA-N
XLogP4.65
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3612529
2-[(2-bromophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3301442
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)butanamide
CID 3541849
2-[butylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5099363
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(2-phenoxyacetyl)amino]acetamide
CID 3683511
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 42773435
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4255945
2-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4106421
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5244604
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 4249188
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4102871
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 5172086

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 4283754) is 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is O=C(CN(CCCN1CCOCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)N(Cc1ccc(F)cc1)Cc1ccco1.
What is the InChIKey of 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CSWIXMVTPQOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O4/c33-28-6-4-24(5-7-28)21-37(22-29-3-1-12-41-29)30(38)23-36(9-2-8-35-10-13-40-14-11-35)31(39)34-32-18-25-15-26(19-32)17-27(16-25)20-32/h1,3-7,12,25-27H,2,8-11,13-23H2,(H,34,39).
What are the key properties of 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 566.72 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 4283754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).