1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea

C28H38FN5O2 — CID 73232412

IUPAC1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
SMILESCN(CCO)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38FN5O2/c1-28(2,3)25(34(19-23(29)17-30)27(36)32(4)15-16-35)26-31-24(22-13-9-6-10-14-22)20-33(26)18-21-11-7-5-8-12-21/h5-14,20,23,25,35H,15-19,30H2,1-4H3
InChIKeyDRQWOIWQLWVPNS-UHFFFAOYSA-N
MW495.64 g/mol
LogP4.33
Rot. Bonds10

About 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea

1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea (PubChem CID 73232412) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea.

Molecular Properties

Compound Name1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
PubChem CID73232412
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea
SMILESCN(CCO)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H38FN5O2/c1-28(2,3)25(34(19-23(29)17-30)27(36)32(4)15-16-35)26-31-24(22-13-9-6-10-14-22)20-33(26)18-21-11-7-5-8-12-21/h5-14,20,23,25,35H,15-19,30H2,1-4H3
InChIKeyDRQWOIWQLWVPNS-UHFFFAOYSA-N
XLogP4.33
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3,3-dimethylurea
CID 73232875
(3R)-N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 67403301
(4-methylsulfonylpiperazin-1-yl) N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]carbamate
CID 67403529
N-(3-amino-2-hydroxypropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76615921
1-[(2R)-3-amino-2-fluoropropyl]-1-[(1R)-1-[4-(3-fluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]urea
CID 67406180
N-(3-amino-2-fluoropropyl)-N-[1-[1-[(3-cyanophenyl)methyl]-4-phenylimidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 76616040
N-[(2R)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-4-butylsulfonylpiperazine-1-carboxamide;methane
CID 160954294
N-(3-aminopropyl)-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]pyrrolidine-1-carboxamide
CID 73232700
1-(3-aminopropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
CID 73232789
N-[2-[(2-aminoacetyl)amino]ethyl]-N-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]benzamide
CID 76616019
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-methoxyacetamide
CID 67014321
N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-(1-benzyl-4-pyrazin-2-ylimidazol-2-yl)-2,2-dimethylpropyl]-2-ethoxyacetamide
CID 67012997

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea?
The IUPAC name of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea (CID 73232412) is 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea.
What is the SMILES notation for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea?
The canonical SMILES for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea is CN(CCO)C(=O)N(CC(F)CN)C(c1nc(-c2ccccc2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea?
The InChIKey is DRQWOIWQLWVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-28(2,3)25(34(19-23(29)17-30)27(36)32(4)15-16-35)26-31-24(22-13-9-6-10-14-22)20-33(26)18-21-11-7-5-8-12-21/h5-14,20,23,25,35H,15-19,30H2,1-4H3.
What are the key properties of 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea?
1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea has a molecular weight of 495.64 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-fluoropropyl)-1-[1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 73232412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).