(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C18H29N3O — CID 119836532

IUPAC(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C18H29N3O/c1-18(2,3)16(19)17(22)20-12-14-8-4-5-9-15(14)13-21-10-6-7-11-21/h4-5,8-9,16H,6-7,10-13,19H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyYQDBMMHLBMOBTG-MRXNPFEDSA-N
MW303.45 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 119836532) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID119836532
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C18H29N3O/c1-18(2,3)16(19)17(22)20-12-14-8-4-5-9-15(14)13-21-10-6-7-11-21/h4-5,8-9,16H,6-7,10-13,19H2,1-3H3,(H,20,22)/t16-/m1/s1
InChIKeyYQDBMMHLBMOBTG-MRXNPFEDSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119867271
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
4-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]pentanamide
CID 120565155
(2S)-2-amino-3,3-dimethyl-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 119688348
(2S)-2-amino-N-[[2-(diethylaminomethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 119836094
(2S)-2-amino-3,3-dimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]butanamide;hydrochloride
CID 119808562
(2R)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]-3,3-dimethylbutanamide
CID 103928994
(2S)-2-phenyl-2-pyrrolidin-1-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 52523009
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843
2-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799386
(2S)-2-amino-3,3-dimethyl-N-[[2-(propoxymethyl)phenyl]methyl]butanamide
CID 119734224
(2S)-2-amino-3,3-dimethyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 119836532) is (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CC(C)(C)[C@H](N)C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is YQDBMMHLBMOBTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O/c1-18(2,3)16(19)17(22)20-12-14-8-4-5-9-15(14)13-21-10-6-7-11-21/h4-5,8-9,16H,6-7,10-13,19H2,1-3H3,(H,20,22)/t16-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 303.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).