tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate

C23H43N5O3 — CID 110040589

IUPACtert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)27-19-13-11-18(12-14-19)26-21(25-16-20(29)28(4)5)24-15-17-9-7-6-8-10-17/h17-19H,6-16H2,1-5H3,(H,27,30)(H2,24,25,26)
InChIKeyNRGZIGMIEZBCQI-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 110040589) has the molecular formula C23H43N5O3 and a molecular weight of 437.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID110040589
Molecular FormulaC23H43N5O3
Molecular Weight437.63 g/mol
Exact Mass437.34
IUPAC Nametert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)27-19-13-11-18(12-14-19)26-21(25-16-20(29)28(4)5)24-15-17-9-7-6-8-10-17/h17-19H,6-16H2,1-5H3,(H,27,30)(H2,24,25,26)
InChIKeyNRGZIGMIEZBCQI-UHFFFAOYSA-N
XLogP3.03
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

ethyl 4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate
CID 110040143
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
2-[[(cyclohexylmethylamino)-[[1-(2-methylprop-2-enyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040907
tert-butyl 3-[[N-cyclohexyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110040345
2-[[(cyclohexylmethylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039155
2-[[(cyclohexylmethylamino)-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042422
2-[[(cyclohexylmethylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042951
tert-butyl N-[4-[2-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]phenyl]carbamate;hydroiodide
CID 110045390
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
2-[[(cyclohexylmethylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 110040589) is tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate is CN(C)C(=O)C/N=C(\NCC1CCCCC1)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is NRGZIGMIEZBCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O3/c1-23(2,3)31-22(30)27-19-13-11-18(12-14-19)26-21(25-16-20(29)28(4)5)24-15-17-9-7-6-8-10-17/h17-19H,6-16H2,1-5H3,(H,27,30)(H2,24,25,26).
What are the key properties of tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 437.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 110040589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).