1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea

C20H27N3O — CID 33431689

IUPAC1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C20H27N3O/c1-15(18-8-6-7-13-21-18)22-19(24)23(5)14-16-9-11-17(12-10-16)20(2,3)4/h6-13,15H,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyXRLOWEALIFTYNK-HNNXBMFYSA-N
MW325.46 g/mol
LogP4.28
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea

1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 33431689) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
PubChem CID33431689
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
SMILESC[C@H](NC(=O)N(C)Cc1ccc(C(C)(C)C)cc1)c1ccccn1
InChIInChI=1S/C20H27N3O/c1-15(18-8-6-7-13-21-18)22-19(24)23(5)14-16-9-11-17(12-10-16)20(2,3)4/h6-13,15H,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyXRLOWEALIFTYNK-HNNXBMFYSA-N
XLogP4.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
2,2-dimethyl-N-(1-pyridin-2-ylethyl)propanamide
CID 60629083
1-[(4-tert-butylphenyl)methyl]-1,3-dimethylurea
CID 47127305
2-(tert-butylamino)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 81406863
2-bromo-2-methyl-N-(1-pyridin-2-ylethyl)propanamide
CID 114327632
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
2-(4-aminophenyl)-2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 81392052
2-(4-methylphenyl)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 25337547
2-[ethyl(1-pyridin-2-ylethylcarbamoyl)amino]acetic acid
CID 61199222
4-(dimethylamino)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 25337085
2-bromo-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 81401514
2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 103930332

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 33431689) is 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea is C[C@H](NC(=O)N(C)Cc1ccc(C(C)(C)C)cc1)c1ccccn1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
The InChIKey is XRLOWEALIFTYNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(18-8-6-7-13-21-18)22-19(24)23(5)14-16-9-11-17(12-10-16)20(2,3)4/h6-13,15H,14H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea?
1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 325.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 33431689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).