N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide

C25H29ClN2O5 — CID 19459528

IUPACN-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29ClN2O5/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)27-24(29)21-6-4-19(33-21)14-32-22-10-18(28(30)31)3-5-20(22)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,27,29)
InChIKeyBREICTYZLUCWER-UHFFFAOYSA-N
MW472.97 g/mol
LogP6.14
Rot. Bonds8

About N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide

N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19459528) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19459528
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC NameN-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29ClN2O5/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)27-24(29)21-6-4-19(33-21)14-32-22-10-18(28(30)31)3-5-20(22)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,27,29)
InChIKeyBREICTYZLUCWER-UHFFFAOYSA-N
XLogP6.14
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19456889
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452955
N-[1-(1-adamantyl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413323
N-[1-(1-adamantyl)propyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446640
N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413535
5-[(2-chloro-5-nitrophenoxy)methyl]-N-cycloheptylfuran-2-carboxamide
CID 19459447
N-[1-(1-adamantyl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450525
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19459453
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]furan-2-carboxamide
CID 19461861
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3-hydroxyphenyl)furan-2-carboxamide
CID 19459722
N-[1-(4-butan-2-ylphenyl)propyl]-5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461862

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (CID 19459528) is N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is CCC(NC(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is BREICTYZLUCWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-2-23(25-11-15-7-16(12-25)9-17(8-15)13-25)27-24(29)21-6-4-19(33-21)14-32-22-10-18(28(30)31)3-5-20(22)26/h3-6,10,15-17,23H,2,7-9,11-14H2,1H3,(H,27,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 472.97 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).