N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide

C24H33N7O — CID 110039141

IUPACN,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCN(c2ncccn2)CC1)NC1CCc2ccccc2C1
InChIInChI=1S/C24H33N7O/c1-30(2)22(32)17-27-23(29-21-9-8-18-6-3-4-7-19(18)16-21)28-20-10-14-31(15-11-20)24-25-12-5-13-26-24/h3-7,12-13,20-21H,8-11,14-17H2,1-2H3,(H2,27,28,29)
InChIKeyIBBHPHAHAKAONN-UHFFFAOYSA-N
MW435.58 g/mol
LogP1.63
Rot. Bonds5

About N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide (PubChem CID 110039141) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
PubChem CID110039141
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC NameN,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NC1CCN(c2ncccn2)CC1)NC1CCc2ccccc2C1
InChIInChI=1S/C24H33N7O/c1-30(2)22(32)17-27-23(29-21-9-8-18-6-3-4-7-19(18)16-21)28-20-10-14-31(15-11-20)24-25-12-5-13-26-24/h3-7,12-13,20-21H,8-11,14-17H2,1-2H3,(H2,27,28,29)
InChIKeyIBBHPHAHAKAONN-UHFFFAOYSA-N
XLogP1.63
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-[(1-thiophen-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 110045658
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111862439
2-[[ethylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039143
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039156
N,N-dimethyl-2-[[(1,2,3,4-tetrahydronaphthalen-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111357403
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039127
2-[[(2-ethylhexylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039121
2-[[N'-benzyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039108
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906916
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111494211

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide (CID 110039141) is N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NC1CCN(c2ncccn2)CC1)NC1CCc2ccccc2C1.
What is the InChIKey of N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide?
The InChIKey is IBBHPHAHAKAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O/c1-30(2)22(32)17-27-23(29-21-9-8-18-6-3-4-7-19(18)16-21)28-20-10-14-31(15-11-20)24-25-12-5-13-26-24/h3-7,12-13,20-21H,8-11,14-17H2,1-2H3,(H2,27,28,29).
What are the key properties of N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide has a molecular weight of 435.58 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(1-pyrimidin-2-ylpiperidin-4-yl)amino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110039141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).