N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide

C24H32ClN3O4 — CID 69286053

IUPACN-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](CO)C1
InChIInChI=1S/C24H32ClN3O4/c1-24(2,3)28-18-8-9-19(16(12-18)14-29)27-22(30)13-26-23(31)21-11-10-20(32-21)15-4-6-17(25)7-5-15/h4-7,10-11,16,18-19,28-29H,8-9,12-14H2,1-3H3,(H,26,31)(H,27,30)/t16-,18-,19+/m1/s1
InChIKeyRHCZEUDPXSUZRG-QRQLOZEOSA-N
MW461.99 g/mol
LogP3.36
Rot. Bonds7

About N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 69286053) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID69286053
Molecular FormulaC24H32ClN3O4
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC NameN-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(C)(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](CO)C1
InChIInChI=1S/C24H32ClN3O4/c1-24(2,3)28-18-8-9-19(16(12-18)14-29)27-22(30)13-26-23(31)21-11-10-20(32-21)15-4-6-17(25)7-5-15/h4-7,10-11,16,18-19,28-29H,8-9,12-14H2,1-3H3,(H,26,31)(H,27,30)/t16-,18-,19+/m1/s1
InChIKeyRHCZEUDPXSUZRG-QRQLOZEOSA-N
XLogP3.36
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-[2-(ethylamino)-2-oxoethyl]furan-2-carboxamide
CID 18145739
5-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]furan-2-carboxamide
CID 103606885
3-tert-butyl-N-[2-[[(1S,2R,4R)-2-butyl-4-(tert-butylamino)cyclohexyl]amino]-2-oxoethyl]-4-hydroxybenzamide
CID 87767281
5-(4-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]furan-2-carboxamide
CID 24503555
N-[2-(tert-butylamino)-2-oxoethyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 8547148
5-(4-chlorophenyl)-N-hydroxyfuran-2-carboxamide
CID 91678227
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767588
5-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]furan-2-carboxamide
CID 29368987
5-(4-ethylphenyl)-N-piperidin-4-ylfuran-2-carboxamide
CID 119388707
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4602961
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767221
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 69286053) is N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide is CC(C)(C)N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)[C@@H](CO)C1.
What is the InChIKey of N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is RHCZEUDPXSUZRG-QRQLOZEOSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-24(2,3)28-18-8-9-19(16(12-18)14-29)27-22(30)13-26-23(31)21-11-10-20(32-21)15-4-6-17(25)7-5-15/h4-7,10-11,16,18-19,28-29H,8-9,12-14H2,1-3H3,(H,26,31)(H,27,30)/t16-,18-,19+/m1/s1.
What are the key properties of N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 461.99 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S,4R)-4-(tert-butylamino)-2-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 69286053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).