1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea

C17H29N3O2 — CID 111115089

IUPAC1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
SMILESCCC(CC)C(O)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-5-14(6-2)16(21)11-18-17(22)19-15-9-7-8-13(10-15)12-20(3)4/h7-10,14,16,21H,5-6,11-12H2,1-4H3,(H2,18,19,22)
InChIKeyNRDJDZJUEIAHAE-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.67
Rot. Bonds8

About 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea

1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea (PubChem CID 111115089) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
PubChem CID111115089
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
SMILESCCC(CC)C(O)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C17H29N3O2/c1-5-14(6-2)16(21)11-18-17(22)19-15-9-7-8-13(10-15)12-20(3)4/h7-10,14,16,21H,5-6,11-12H2,1-4H3,(H2,18,19,22)
InChIKeyNRDJDZJUEIAHAE-UHFFFAOYSA-N
XLogP2.67
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-[3-[(dimethylamino)methyl]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 47202599
N-[3-[[2-(dimethylamino)-3-ethylpentyl]carbamoylamino]phenyl]acetamide
CID 56794680
3-chloro-N-[3-[(dimethylamino)methyl]phenyl]-2-methylpropanamide
CID 62727196
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450164
1-[3-[(dimethylamino)methyl]phenyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 48798165
1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
CID 111499054
2-amino-N-[3-[(dimethylamino)methyl]phenyl]acetamide;dihydrochloride
CID 119853176
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
1-[2-(dimethylamino)phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111116846
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea (CID 111115089) is 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea is CCC(CC)C(O)CNC(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea?
The InChIKey is NRDJDZJUEIAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-14(6-2)16(21)11-18-17(22)19-15-9-7-8-13(10-15)12-20(3)4/h7-10,14,16,21H,5-6,11-12H2,1-4H3,(H2,18,19,22).
What are the key properties of 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea?
1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea has a molecular weight of 307.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea is sourced from PubChem (CID 111115089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).