(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide

C24H34N4O3 — CID 9347479

IUPAC(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1ccc(NC(=O)CN(C)[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N4O3/c1-15-4-6-20(7-5-15)25-21(29)14-28(3)16(2)22(30)26-23(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,16-19H,8-14H2,1-3H3,(H,25,29)(H2,26,27,30,31)/t16-,17?,18?,19?,24?/m1/s1
InChIKeyGIVDIHHKKYRMIT-NXTQRVMMSA-N
MW426.56 g/mol
LogP3.05
Rot. Bonds6

About (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide

(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide (PubChem CID 9347479) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
PubChem CID9347479
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
SMILESCc1ccc(NC(=O)CN(C)[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H34N4O3/c1-15-4-6-20(7-5-15)25-21(29)14-28(3)16(2)22(30)26-23(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,16-19H,8-14H2,1-3H3,(H,25,29)(H2,26,27,30,31)/t16-,17?,18?,19?,24?/m1/s1
InChIKeyGIVDIHHKKYRMIT-NXTQRVMMSA-N
XLogP3.05
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1-adamantylcarbamoyl)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9348472
N-cyclopropyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 17457194
(2R)-N-(1-adamantylcarbamoyl)-2-[benzyl(methyl)amino]propanamide
CID 9346080
(2S)-N-(1-adamantylcarbamoyl)-2-[furan-2-ylmethyl(methyl)amino]propanamide
CID 9348849
2-[1-adamantyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 22194369
(2R)-N-(1-adamantyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049712
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 42912128
2-[2-(1-adamantylamino)-2-oxoethyl]sulfonyl-N-(4-methylphenyl)acetamide
CID 39083744
N-(cyclohexylcarbamoyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 17427442
N-(1-adamantyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 75361457
N-(cyclopentylcarbamoyl)-2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 46561956
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide (CID 9347479) is (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide is Cc1ccc(NC(=O)CN(C)[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide?
The InChIKey is GIVDIHHKKYRMIT-NXTQRVMMSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-15-4-6-20(7-5-15)25-21(29)14-28(3)16(2)22(30)26-23(31)27-24-11-17-8-18(12-24)10-19(9-17)13-24/h4-7,16-19H,8-14H2,1-3H3,(H,25,29)(H2,26,27,30,31)/t16-,17?,18?,19?,24?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide?
(2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide has a molecular weight of 426.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylcarbamoyl)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 9347479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).