1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea

C19H31BrN4O — CID 95149723

IUPAC1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
SMILESCC(C)[C@H](CNC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1)N(C)C
InChIInChI=1S/C19H31BrN4O/c1-14(2)18(23(3)4)12-22-19(25)21-11-15-8-9-24(13-15)17-7-5-6-16(20)10-17/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H2,21,22,25)/t15-,18+/m1/s1
InChIKeyVGTBERZBTPZUQR-QAPCUYQASA-N
MW411.39 g/mol
LogP3.16
Rot. Bonds7

About 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea

1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea (PubChem CID 95149723) has the molecular formula C19H31BrN4O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
PubChem CID95149723
Molecular FormulaC19H31BrN4O
Molecular Weight411.39 g/mol
Exact Mass410.17
IUPAC Name1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea
SMILESCC(C)[C@H](CNC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1)N(C)C
InChIInChI=1S/C19H31BrN4O/c1-14(2)18(23(3)4)12-22-19(25)21-11-15-8-9-24(13-15)17-7-5-6-16(20)10-17/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H2,21,22,25)/t15-,18+/m1/s1
InChIKeyVGTBERZBTPZUQR-QAPCUYQASA-N
XLogP3.16
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 52535572
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N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea?
The IUPAC name of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea (CID 95149723) is 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea.
What is the SMILES notation for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea?
The canonical SMILES for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea is CC(C)[C@H](CNC(=O)NC[C@H]1CCN(c2cccc(Br)c2)C1)N(C)C.
What is the InChIKey of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea?
The InChIKey is VGTBERZBTPZUQR-QAPCUYQASA-N. The full InChI is InChI=1S/C19H31BrN4O/c1-14(2)18(23(3)4)12-22-19(25)21-11-15-8-9-24(13-15)17-7-5-6-16(20)10-17/h5-7,10,14-15,18H,8-9,11-13H2,1-4H3,(H2,21,22,25)/t15-,18+/m1/s1.
What are the key properties of 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea?
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea has a molecular weight of 411.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-2-(dimethylamino)-3-methylbutyl]urea is sourced from PubChem (CID 95149723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).