1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea

C14H21N3O3 — CID 110491014

IUPAC1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)NC1(c2cccc(N)c2)CC1)OC
InChIInChI=1S/C14H21N3O3/c1-19-12(20-2)9-16-13(18)17-14(6-7-14)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9,15H2,1-2H3,(H2,16,17,18)
InChIKeyDRHCKDFFOREBDP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.18
Rot. Bonds6

About 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea

1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea (PubChem CID 110491014) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea
PubChem CID110491014
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea
SMILESCOC(CNC(=O)NC1(c2cccc(N)c2)CC1)OC
InChIInChI=1S/C14H21N3O3/c1-19-12(20-2)9-16-13(18)17-14(6-7-14)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9,15H2,1-2H3,(H2,16,17,18)
InChIKeyDRHCKDFFOREBDP-UHFFFAOYSA-N
XLogP1.18
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-3-(1-phenylcyclopropyl)urea
CID 110490769
1-[1-(3-aminophenyl)cyclopropyl]-3-propan-2-ylurea
CID 110490986
2-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 110490983
1-[1-(3-aminophenyl)cyclopropyl]-3-phenylurea
CID 110491033
N-[3-[[1-(3-aminophenyl)cyclopropyl]carbamoylamino]propyl]formamide
CID 110491003
1-[1-(3-aminophenyl)cyclopropyl]-3-cyclopropylurea
CID 110490977
1-[1-(3-chlorophenyl)cyclopropyl]-3-(2-hydroxypropyl)urea
CID 110490727
1-[1-(3-chlorophenyl)cyclopropyl]-3-ethylurea
CID 110490719
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
methyl 3-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]propanoate
CID 110490928
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
2-[[1-(4-aminophenyl)cyclopropyl]carbamoylamino]acetic acid
CID 110490899

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea?
The IUPAC name of 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea (CID 110491014) is 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea.
What is the SMILES notation for 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea?
The canonical SMILES for 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea is COC(CNC(=O)NC1(c2cccc(N)c2)CC1)OC.
What is the InChIKey of 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea?
The InChIKey is DRHCKDFFOREBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-19-12(20-2)9-16-13(18)17-14(6-7-14)10-4-3-5-11(15)8-10/h3-5,8,12H,6-7,9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea?
1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea has a molecular weight of 279.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)cyclopropyl]-3-(2,2-dimethoxyethyl)urea is sourced from PubChem (CID 110491014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).