1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

C22H33N5O2 — CID 68563745

IUPAC1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)CC1CCCCC1
InChIInChI=1S/C22H33N5O2/c1-26(2)11-12-27(16-17-7-5-4-6-8-17)22(28)25-20-10-9-18(13-21(20)29-3)19-14-23-24-15-19/h9-10,13-15,17H,4-8,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyRQDUDGCPIUXNNP-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.06
Rot. Bonds8

About 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea

1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68563745) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68563745
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)CC1CCCCC1
InChIInChI=1S/C22H33N5O2/c1-26(2)11-12-27(16-17-7-5-4-6-8-17)22(28)25-20-10-9-18(13-21(20)29-3)19-14-23-24-15-19/h9-10,13-15,17H,4-8,11-12,16H2,1-3H3,(H,23,24)(H,25,28)
InChIKeyRQDUDGCPIUXNNP-UHFFFAOYSA-N
XLogP4.06
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea (CID 68563745) is 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is COc1cc(-c2cn[nH]c2)ccc1NC(=O)N(CCN(C)C)CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is RQDUDGCPIUXNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-26(2)11-12-27(16-17-7-5-4-6-8-17)22(28)25-20-10-9-18(13-21(20)29-3)19-14-23-24-15-19/h9-10,13-15,17H,4-8,11-12,16H2,1-3H3,(H,23,24)(H,25,28).
What are the key properties of 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea?
1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 399.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68563745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).