1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea

C31H37N7O4 — CID 68565358

IUPAC1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(CCN(C)C)C(=O)NCc2cccc(OC)c2)c1
InChIInChI=1S/C31H37N7O4/c1-37(2)13-14-38(31(40)33-19-23-8-6-10-27(16-23)42-4)29-17-24(25-20-34-35-21-25)11-12-28(29)36-30(39)32-18-22-7-5-9-26(15-22)41-3/h5-12,15-17,20-21H,13-14,18-19H2,1-4H3,(H,33,40)(H,34,35)(H2,32,36,39)
InChIKeyHPFKXVYKNUXTAH-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.69
Rot. Bonds12

About 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68565358) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68565358
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(CCN(C)C)C(=O)NCc2cccc(OC)c2)c1
InChIInChI=1S/C31H37N7O4/c1-37(2)13-14-38(31(40)33-19-23-8-6-10-27(16-23)42-4)29-17-24(25-20-34-35-21-25)11-12-28(29)36-30(39)32-18-22-7-5-9-26(15-22)41-3/h5-12,15-17,20-21H,13-14,18-19H2,1-4H3,(H,33,40)(H,34,35)(H2,32,36,39)
InChIKeyHPFKXVYKNUXTAH-UHFFFAOYSA-N
XLogP4.69
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 68566487
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl] N-[(3-methoxyphenyl)methyl]carbamate
CID 68561768
1-benzyl-3-[2-[2-(dimethylamino)ethylamino]-4-(1H-pyrazol-4-yl)phenyl]urea
CID 45380658
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-[2-(4-hydroxycyclohexyl)oxy-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
CID 117077211
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68562449
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 117077630
1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
CID 68567235

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea (CID 68565358) is 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(CCN(C)C)C(=O)NCc2cccc(OC)c2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is HPFKXVYKNUXTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-37(2)13-14-38(31(40)33-19-23-8-6-10-27(16-23)42-4)29-17-24(25-20-34-35-21-25)11-12-28(29)36-30(39)32-18-22-7-5-9-26(15-22)41-3/h5-12,15-17,20-21H,13-14,18-19H2,1-4H3,(H,33,40)(H,34,35)(H2,32,36,39).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 571.68 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[2-[(3-methoxyphenyl)methylcarbamoylamino]-5-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68565358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).