N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C28H43N3O2 — CID 27335659

IUPACN-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C28H43N3O2/c1-5-31(6-2)18-24-10-8-7-9-23(24)17-29-26(32)25(19(3)4)30-27(33)28-14-20-11-21(15-28)13-22(12-20)16-28/h7-10,19-22,25H,5-6,11-18H2,1-4H3,(H,29,32)(H,30,33)/t20?,21?,22?,25-,28?/m1/s1
InChIKeyIGGNWMYBFAWFNF-AEYMSQMJSA-N
MW453.67 g/mol
LogP4.50
Rot. Bonds10

About N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 27335659) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID27335659
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC NameN-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C
InChIInChI=1S/C28H43N3O2/c1-5-31(6-2)18-24-10-8-7-9-23(24)17-29-26(32)25(19(3)4)30-27(33)28-14-20-11-21(15-28)13-22(12-20)16-28/h7-10,19-22,25H,5-6,11-18H2,1-4H3,(H,29,32)(H,30,33)/t20?,21?,22?,25-,28?/m1/s1
InChIKeyIGGNWMYBFAWFNF-AEYMSQMJSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24682816
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylbutanamide
CID 61259162
2-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 43346662
1-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119836037
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
3-[[2-(diethylaminomethyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 114897128

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 27335659) is N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CCN(CC)Cc1ccccc1CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C.
What is the InChIKey of N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is IGGNWMYBFAWFNF-AEYMSQMJSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-5-31(6-2)18-24-10-8-7-9-23(24)17-29-26(32)25(19(3)4)30-27(33)28-14-20-11-21(15-28)13-22(12-20)16-28/h7-10,19-22,25H,5-6,11-18H2,1-4H3,(H,29,32)(H,30,33)/t20?,21?,22?,25-,28?/m1/s1.
What are the key properties of N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 453.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 27335659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).