N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide

C29H48N6O3 — CID 144778418

IUPACN,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide
SMILESCCNc1cccc(C(=O)NCc2c(C)n(CCN3CCOCC3)[nH]c2=O)c1C.CN(C)C1CCCCC1
InChIInChI=1S/C21H31N5O3.C8H17N/c1-4-22-19-7-5-6-17(15(19)2)20(27)23-14-18-16(3)26(24-21(18)28)9-8-25-10-12-29-13-11-25;1-9(2)8-6-4-3-5-7-8/h5-7,22H,4,8-14H2,1-3H3,(H,23,27)(H,24,28);8H,3-7H2,1-2H3
InChIKeyJTNXUSANUUIVFK-UHFFFAOYSA-N
MW528.74 g/mol
LogP3.37
Rot. Bonds9

About N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide

N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide (PubChem CID 144778418) has the molecular formula C29H48N6O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide
PubChem CID144778418
Molecular FormulaC29H48N6O3
Molecular Weight528.74 g/mol
Exact Mass528.38
IUPAC NameN,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide
SMILESCCNc1cccc(C(=O)NCc2c(C)n(CCN3CCOCC3)[nH]c2=O)c1C.CN(C)C1CCCCC1
InChIInChI=1S/C21H31N5O3.C8H17N/c1-4-22-19-7-5-6-17(15(19)2)20(27)23-14-18-16(3)26(24-21(18)28)9-8-25-10-12-29-13-11-25;1-9(2)8-6-4-3-5-7-8/h5-7,22H,4,8-14H2,1-3H3,(H,23,27)(H,24,28);8H,3-7H2,1-2H3
InChIKeyJTNXUSANUUIVFK-UHFFFAOYSA-N
XLogP3.37
TPSA94.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide?
The IUPAC name of N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide (CID 144778418) is N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide is CCNc1cccc(C(=O)NCc2c(C)n(CCN3CCOCC3)[nH]c2=O)c1C.CN(C)C1CCCCC1.
What is the InChIKey of N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide?
The InChIKey is JTNXUSANUUIVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.C8H17N/c1-4-22-19-7-5-6-17(15(19)2)20(27)23-14-18-16(3)26(24-21(18)28)9-8-25-10-12-29-13-11-25;1-9(2)8-6-4-3-5-7-8/h5-7,22H,4,8-14H2,1-3H3,(H,23,27)(H,24,28);8H,3-7H2,1-2H3.
What are the key properties of N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide?
N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide has a molecular weight of 528.74 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcyclohexanamine;3-(ethylamino)-2-methyl-N-[[3-methyl-2-(2-morpholin-4-ylethyl)-5-oxo-1H-pyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 144778418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).