3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide

C27H32N2O3 — CID 67855044

IUPAC3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)CCN)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O3/c1-32-25-7-4-21(26(31)29-22-5-2-20(3-6-22)24(30)8-9-28)13-23(25)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-7,13,17-19H,8-12,14-16,28H2,1H3,(H,29,31)
InChIKeyFHRQSKFSAPKVTF-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.95
Rot. Bonds7

About 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide

3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide (PubChem CID 67855044) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
PubChem CID67855044
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)CCN)cc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O3/c1-32-25-7-4-21(26(31)29-22-5-2-20(3-6-22)24(30)8-9-28)13-23(25)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-7,13,17-19H,8-12,14-16,28H2,1H3,(H,29,31)
InChIKeyFHRQSKFSAPKVTF-UHFFFAOYSA-N
XLogP4.95
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
N-[2-methoxy-5-(phenylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 23875300
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
CID 66755533
CID 66755533
N-[4-(chloromethyl)phenyl]-3-hydroxy-4-methoxybenzamide
CID 114299769
4-[3-(1-adamantyl)-4-methoxybenzoyl]oxy-2-fluorobenzoic acid
CID 10224185

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide?
The IUPAC name of 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide (CID 67855044) is 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(C(=O)CCN)cc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide?
The InChIKey is FHRQSKFSAPKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-32-25-7-4-21(26(31)29-22-5-2-20(3-6-22)24(30)8-9-28)13-23(25)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-7,13,17-19H,8-12,14-16,28H2,1H3,(H,29,31).
What are the key properties of 3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide?
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide has a molecular weight of 432.56 g/mol, XLogP of 4.95, 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-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 67855044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).