N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide

C23H36N6O — CID 111841998

IUPACN,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
SMILESCc1nc2ccccc2n1CCCN/C(=N\CC(=O)N(C)C)NC1CCCCC1C
InChIInChI=1S/C23H36N6O/c1-17-10-5-6-11-19(17)27-23(25-16-22(30)28(3)4)24-14-9-15-29-18(2)26-20-12-7-8-13-21(20)29/h7-8,12-13,17,19H,5-6,9-11,14-16H2,1-4H3,(H2,24,25,27)
InChIKeyLWLULTQFXSKROA-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.94
Rot. Bonds7

About N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide (PubChem CID 111841998) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
PubChem CID111841998
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC NameN,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide
SMILESCc1nc2ccccc2n1CCCN/C(=N\CC(=O)N(C)C)NC1CCCCC1C
InChIInChI=1S/C23H36N6O/c1-17-10-5-6-11-19(17)27-23(25-16-22(30)28(3)4)24-14-9-15-29-18(2)26-20-12-7-8-13-21(20)29/h7-8,12-13,17,19H,5-6,9-11,14-16H2,1-4H3,(H2,24,25,27)
InChIKeyLWLULTQFXSKROA-UHFFFAOYSA-N
XLogP2.94
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(1,2,3,4-tetrahydronaphthalen-2-ylamino)methylidene]amino]acetamide
CID 111907367
N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651653
N-cyclohexyl-2-[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]acetamide
CID 111352652
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]acetamide
CID 110036209
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111352426
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689
N,N-dimethyl-1-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111352425
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111841975
N,N-dimethyl-2-[[[(2-methylcyclohexyl)amino]-(6-methylsulfanylhexylamino)methylidene]amino]acetamide;hydroiodide
CID 110033792

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide (CID 111841998) is N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide is Cc1nc2ccccc2n1CCCN/C(=N\CC(=O)N(C)C)NC1CCCCC1C.
What is the InChIKey of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide?
The InChIKey is LWLULTQFXSKROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-17-10-5-6-11-19(17)27-23(25-16-22(30)28(3)4)24-14-9-15-29-18(2)26-20-12-7-8-13-21(20)29/h7-8,12-13,17,19H,5-6,9-11,14-16H2,1-4H3,(H2,24,25,27).
What are the key properties of N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide has a molecular weight of 412.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-[(2-methylcyclohexyl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 111841998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).