1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C21H29N3O — CID 67941886

IUPAC1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](N)c1ccccc1
InChIInChI=1S/C21H29N3O/c1-14(2)17-11-8-12-18(15(3)4)20(17)24-21(25)23-13-19(22)16-9-6-5-7-10-16/h5-12,14-15,19H,13,22H2,1-4H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyBBHANMKBXKVDES-LJQANCHMSA-N
MW339.48 g/mol
LogP4.75
Rot. Bonds6

About 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 67941886) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID67941886
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](N)c1ccccc1
InChIInChI=1S/C21H29N3O/c1-14(2)17-11-8-12-18(15(3)4)20(17)24-21(25)23-13-19(22)16-9-6-5-7-10-16/h5-12,14-15,19H,13,22H2,1-4H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyBBHANMKBXKVDES-LJQANCHMSA-N
XLogP4.75
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-[2,6-di(propan-2-yl)phenyl]-3-[2-phenyl-2-(phenylmethoxyamino)ethyl]urea
CID 142628200
2,6-dichloro-N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenylethyl]benzamide
CID 10006604
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
2-methyl-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62670099
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
1-(2-amino-2-phenylethyl)-3-(2-chlorophenyl)urea
CID 63120342
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-(furan-3-ylmethylideneamino)-2-phenylethyl]urea
CID 10409738
1-[2,6-di(propan-2-yl)phenyl]-3-[2-(1H-indol-2-ylamino)-2-phenylethyl]urea
CID 154480999
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
CID 10321884
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-phenyl-2-(pyridin-3-ylmethylamino)ethyl]urea
CID 67941917

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 67941886) is 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](N)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is BBHANMKBXKVDES-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N3O/c1-14(2)17-11-8-12-18(15(3)4)20(17)24-21(25)23-13-19(22)16-9-6-5-7-10-16/h5-12,14-15,19H,13,22H2,1-4H3,(H2,23,24,25)/t19-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 339.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 67941886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).