1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea

C18H30N4O2 — CID 24712063

IUPAC1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)CC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-13(2)20-18(23)22(12-16-6-5-9-24-16)11-14-10-15(19)7-8-17(14)21(3)4/h7-8,10,13,16H,5-6,9,11-12,19H2,1-4H3,(H,20,23)
InChIKeyHPUDUGHIJTUATD-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.43
Rot. Bonds6

About 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea

1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea (PubChem CID 24712063) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
PubChem CID24712063
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)CC1CCCO1
InChIInChI=1S/C18H30N4O2/c1-13(2)20-18(23)22(12-16-6-5-9-24-16)11-14-10-15(19)7-8-17(14)21(3)4/h7-8,10,13,16H,5-6,9,11-12,19H2,1-4H3,(H,20,23)
InChIKeyHPUDUGHIJTUATD-UHFFFAOYSA-N
XLogP2.43
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[5-amino-2-(dimethylamino)phenyl]methyl]-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
CID 24712248
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
5-amino-2-[[(2R)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 100641884
3-amino-4-(dimethylamino)-N-ethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61433455
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(1-phenylethyl)-3-propan-2-ylurea
CID 42815557
5-amino-2-[ethyl(oxolan-2-ylmethyl)amino]benzamide
CID 61439301
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138386
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
[4-chloro-2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93304499
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93019490
N-[[5-(4-chlorobutanoylamino)-2-(dimethylamino)phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019489
N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl]hexanamide
CID 93019493

Frequently Asked Questions

What is the IUPAC name of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The IUPAC name of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea (CID 24712063) is 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cc(N)ccc1N(C)C)CC1CCCO1.
What is the InChIKey of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
The InChIKey is HPUDUGHIJTUATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)20-18(23)22(12-16-6-5-9-24-16)11-14-10-15(19)7-8-17(14)21(3)4/h7-8,10,13,16H,5-6,9,11-12,19H2,1-4H3,(H,20,23).
What are the key properties of 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea?
1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea has a molecular weight of 334.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-amino-2-(dimethylamino)phenyl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea is sourced from PubChem (CID 24712063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).