1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea

C22H31N3O2 — CID 86994180

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(C)NC(=O)NCc2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C22H31N3O2/c1-16(2)27-21-8-6-7-20(13-21)17(3)24-22(26)23-14-18-9-11-19(12-10-18)15-25(4)5/h6-13,16-17H,14-15H2,1-5H3,(H2,23,24,26)
InChIKeyHEXYXTRAMFVYLT-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.10
Rot. Bonds8

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea (PubChem CID 86994180) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
PubChem CID86994180
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
SMILESCC(C)Oc1cccc(C(C)NC(=O)NCc2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C22H31N3O2/c1-16(2)27-21-8-6-7-20(13-21)17(3)24-22(26)23-14-18-9-11-19(12-10-18)15-25(4)5/h6-13,16-17H,14-15H2,1-5H3,(H2,23,24,26)
InChIKeyHEXYXTRAMFVYLT-UHFFFAOYSA-N
XLogP4.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea with MolForge

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Related Compounds

1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 55741388
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 86996629
N-[4-[[1-(3-methoxyphenyl)ethylcarbamoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 166181320
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
1-(1-cyclopropylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]methyl]urea
CID 47221353
2-(methylamino)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 43705705
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea
CID 110893573
1-benzyl-3-[(1S)-1-(3-chlorophenyl)ethyl]urea
CID 27533669
1-[1-[3-(difluoromethoxy)phenyl]ethyl]-3-(2-hydroxyethyl)urea
CID 110894255
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
4-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]-N-methylbenzamide
CID 134006337
4-(methoxymethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]piperidine-4-carboxamide
CID 120622091

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea (CID 86994180) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea is CC(C)Oc1cccc(C(C)NC(=O)NCc2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
The InChIKey is HEXYXTRAMFVYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16(2)27-21-8-6-7-20(13-21)17(3)24-22(26)23-14-18-9-11-19(12-10-18)15-25(4)5/h6-13,16-17H,14-15H2,1-5H3,(H2,23,24,26).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea has a molecular weight of 369.51 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[1-(3-propan-2-yloxyphenyl)ethyl]urea is sourced from PubChem (CID 86994180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).