N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide

C22H39N5O — CID 111009169

IUPACN,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H39N5O/c1-8-23-22(26(7)17-21(28)27(9-2)10-3)24-15-19-13-11-12-14-20(19)16-25(6)18(4)5/h11-14,18H,8-10,15-17H2,1-7H3,(H,23,24)
InChIKeyBTDIAGAWSMRBFA-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.79
Rot. Bonds10

About N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide

N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide (PubChem CID 111009169) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
PubChem CID111009169
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC NameN,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C(C)C)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C22H39N5O/c1-8-23-22(26(7)17-21(28)27(9-2)10-3)24-15-19-13-11-12-14-20(19)16-25(6)18(4)5/h11-14,18H,8-10,15-17H2,1-7H3,(H,23,24)
InChIKeyBTDIAGAWSMRBFA-UHFFFAOYSA-N
XLogP2.79
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-diethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010173
2-[[N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009237
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111010527
2-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009883
N,N-diethyl-2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009698
N,N-diethyl-2-[[N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111009529
N,N-diethyl-2-[[N-ethyl-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009230
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N-benzyl-2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111009368
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
N,N-diethyl-2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111009854

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The IUPAC name of N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide (CID 111009169) is N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The canonical SMILES for N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)N(C)CC(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
The InChIKey is BTDIAGAWSMRBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-8-23-22(26(7)17-21(28)27(9-2)10-3)24-15-19-13-11-12-14-20(19)16-25(6)18(4)5/h11-14,18H,8-10,15-17H2,1-7H3,(H,23,24).
What are the key properties of N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide?
N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide has a molecular weight of 389.59 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]-methylamino]acetamide is sourced from PubChem (CID 111009169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).