N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide

C25H35N3O2 — CID 42038913

IUPACN-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N3O2/c1-17-10-21(28-8-2-3-9-28)4-5-22(17)27-23(29)6-7-26-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-5,10,18-20H,2-3,6-9,11-16H2,1H3,(H,26,30)(H,27,29)
InChIKeyNVCVGKVWNADNBJ-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.26
Rot. Bonds6

About N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide

N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 42038913) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
PubChem CID42038913
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
SMILESCc1cc(N2CCCC2)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H35N3O2/c1-17-10-21(28-8-2-3-9-28)4-5-22(17)27-23(29)6-7-26-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-5,10,18-20H,2-3,6-9,11-16H2,1H3,(H,26,30)(H,27,29)
InChIKeyNVCVGKVWNADNBJ-UHFFFAOYSA-N
XLogP4.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-4-pyrrolidin-1-ylanilino)-4-oxobutanoic acid
CID 60662781
N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 87029790
2-(4-methylphenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 16563389
5-amino-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)pentanamide
CID 82013453
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]cyclohexanecarboxamide
CID 4787565
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9398365
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
2-(4-fluorophenyl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 26070733
2-(4-hydroxypiperidin-1-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 39983128
N-[2-oxo-2-(2-piperidin-1-ylanilino)ethyl]adamantane-1-carboxamide
CID 46798897

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide (CID 42038913) is N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide is Cc1cc(N2CCCC2)ccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is NVCVGKVWNADNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17-10-21(28-8-2-3-9-28)4-5-22(17)27-23(29)6-7-26-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-5,10,18-20H,2-3,6-9,11-16H2,1H3,(H,26,30)(H,27,29).
What are the key properties of N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide?
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 42038913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).