1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C20H23N5O2 — CID 68564802

IUPAC1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H23N5O2/c1-27-19-4-2-3-15(11-19)14-25(10-9-21)20(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13H,9-10,14,21H2,1H3,(H,22,23)(H,24,26)
InChIKeyKBPGIJMXVIVAFP-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.08
Rot. Bonds7

About 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68564802) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68564802
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C20H23N5O2/c1-27-19-4-2-3-15(11-19)14-25(10-9-21)20(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13H,9-10,14,21H2,1H3,(H,22,23)(H,24,26)
InChIKeyKBPGIJMXVIVAFP-UHFFFAOYSA-N
XLogP3.08
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68564802) is 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(CCN)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is KBPGIJMXVIVAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-27-19-4-2-3-15(11-19)14-25(10-9-21)20(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13H,9-10,14,21H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 365.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).