3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide

C31H34N2O3 — CID 19388000

IUPAC3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2N)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H34N2O3/c1-35-29-10-7-24(14-26(29)31-16-21-11-22(17-31)13-23(12-21)18-31)30(34)33-28-9-8-25(15-27(28)32)36-19-20-5-3-2-4-6-20/h2-10,14-15,21-23H,11-13,16-19,32H2,1H3,(H,33,34)
InChIKeyYRESHDBXACCMRN-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.58
Rot. Bonds7

About 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide

3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide (PubChem CID 19388000) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
PubChem CID19388000
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC Name3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2N)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H34N2O3/c1-35-29-10-7-24(14-26(29)31-16-21-11-22(17-31)13-23(12-21)18-31)30(34)33-28-9-8-25(15-27(28)32)36-19-20-5-3-2-4-6-20/h2-10,14-15,21-23H,11-13,16-19,32H2,1H3,(H,33,34)
InChIKeyYRESHDBXACCMRN-UHFFFAOYSA-N
XLogP6.58
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044
4-(1-adamantyl)-N-(2-aminophenyl)-3-phenylmethoxybenzamide;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 70191879
methyl 4-[2-[3-(1-adamantyl)-4-phenylmethoxyphenyl]ethynyl]benzoate
CID 19063027
N-(2-amino-4-methoxyphenyl)naphthalene-2-carboxamide
CID 16775616
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
4-(2,3-dihydro-1H-inden-5-yloxymethyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 3898001

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide?
The IUPAC name of 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide (CID 19388000) is 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide.
What is the SMILES notation for 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide?
The canonical SMILES for 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2N)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide?
The InChIKey is YRESHDBXACCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-35-29-10-7-24(14-26(29)31-16-21-11-22(17-31)13-23(12-21)18-31)30(34)33-28-9-8-25(15-27(28)32)36-19-20-5-3-2-4-6-20/h2-10,14-15,21-23H,11-13,16-19,32H2,1H3,(H,33,34).
What are the key properties of 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide?
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide has a molecular weight of 482.62 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide is sourced from PubChem (CID 19388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).