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

C23H30N6O2 — CID 45380655

IUPAC1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIInChI=1S/C23H30N6O2/c1-28(2)10-11-29(3)22-13-18(19-15-25-26-16-19)8-9-21(22)27-23(30)24-14-17-6-5-7-20(12-17)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,25,26)(H2,24,27,30)
InChIKeyKQMLEKFWNMPEHA-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.40
Rot. Bonds9

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

1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 45380655) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
PubChem CID45380655
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIInChI=1S/C23H30N6O2/c1-28(2)10-11-29(3)22-13-18(19-15-25-26-16-19)8-9-21(22)27-23(30)24-14-17-6-5-7-20(12-17)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,25,26)(H2,24,27,30)
InChIKeyKQMLEKFWNMPEHA-UHFFFAOYSA-N
XLogP3.40
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea (CID 45380655) is 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is KQMLEKFWNMPEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-28(2)10-11-29(3)22-13-18(19-15-25-26-16-19)8-9-21(22)27-23(30)24-14-17-6-5-7-20(12-17)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,25,26)(H2,24,27,30).
What are the key properties of 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea?
1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 422.53 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 45380655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).