N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide

C22H30N6O — CID 98342898

IUPACN-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
SMILESCc1nnn(C23C[C@@H]4C[C@H](CC(NCCC(=O)Nc5ccccc5C)(C4)C2)C3)n1
InChIInChI=1S/C22H30N6O/c1-15-5-3-4-6-19(15)24-20(29)7-8-23-21-10-17-9-18(11-21)13-22(12-17,14-21)28-26-16(2)25-27-28/h3-6,17-18,23H,7-14H2,1-2H3,(H,24,29)/t17-,18-,21?,22?/m1/s1
InChIKeyVZLAQNBSEYYHQM-NFAVZRQZSA-N
MW394.52 g/mol
LogP2.96
Rot. Bonds6

About N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide

N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide (PubChem CID 98342898) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
PubChem CID98342898
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC NameN-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide
SMILESCc1nnn(C23C[C@@H]4C[C@H](CC(NCCC(=O)Nc5ccccc5C)(C4)C2)C3)n1
InChIInChI=1S/C22H30N6O/c1-15-5-3-4-6-19(15)24-20(29)7-8-23-21-10-17-9-18(11-21)13-22(12-17,14-21)28-26-16(2)25-27-28/h3-6,17-18,23H,7-14H2,1-2H3,(H,24,29)/t17-,18-,21?,22?/m1/s1
InChIKeyVZLAQNBSEYYHQM-NFAVZRQZSA-N
XLogP2.96
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7R)-3-(5-methyltetrazol-2-yl)adamantane-1-carboxylic acid
CID 98042925
N-(1-adamantyl)-3-(2-methylanilino)propanamide
CID 37248010
N-[3-(5-methyltetrazol-2-yl)-1-adamantyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 131911686
(3S)-N-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]thiolan-3-amine
CID 124839946
2-(1-adamantylamino)-N-(2,3-dimethylphenyl)acetamide
CID 7536722
(5S,7R)-N'-[(3R)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-(5-methyltetrazol-2-yl)adamantane-1-carbohydrazide
CID 98310693
3-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-N-(2-methylphenyl)propanamide
CID 99611019
N-(2-methylphenyl)adamantan-1-amine
CID 68755177
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[3-(tetrazol-2-yl)-1-adamantyl]acetamide
CID 131902137
3-chloro-6-fluoro-N-methyl-4-[[3-(5-methyltetrazol-2-yl)-1-adamantyl]methoxy]-5-sulfonylcyclohexa-1,3-diene-1-carboxamide
CID 140663530
1-[[2-(1-adamantyl)acetyl]amino]-3-(2-methylphenyl)thiourea
CID 8017325
3-(1-adamantylcarbamoylamino)-N-(3-chloro-2-methylphenyl)propanamide
CID 26584433

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide?
The IUPAC name of N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide (CID 98342898) is N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide?
The canonical SMILES for N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide is Cc1nnn(C23C[C@@H]4C[C@H](CC(NCCC(=O)Nc5ccccc5C)(C4)C2)C3)n1.
What is the InChIKey of N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide?
The InChIKey is VZLAQNBSEYYHQM-NFAVZRQZSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15-5-3-4-6-19(15)24-20(29)7-8-23-21-10-17-9-18(11-21)13-22(12-17,14-21)28-26-16(2)25-27-28/h3-6,17-18,23H,7-14H2,1-2H3,(H,24,29)/t17-,18-,21?,22?/m1/s1.
What are the key properties of N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide?
N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[[(5R,7R)-3-(5-methyltetrazol-2-yl)-1-adamantyl]amino]propanamide is sourced from PubChem (CID 98342898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).