4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide

C21H35N5O2 — CID 111383602

IUPAC4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C21H35N5O2/c1-7-22-20(24-15-18(27)25-21(4,5)6)23-14-16-10-12-17(13-11-16)19(28)26(8-2)9-3/h10-13H,7-9,14-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyBYMVFOVYWORYKT-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.14
Rot. Bonds8

About 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide

4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111383602) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
PubChem CID111383602
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C21H35N5O2/c1-7-22-20(24-15-18(27)25-21(4,5)6)23-14-16-10-12-17(13-11-16)19(28)26(8-2)9-3/h10-13H,7-9,14-15H2,1-6H3,(H,25,27)(H2,22,23,24)
InChIKeyBYMVFOVYWORYKT-UHFFFAOYSA-N
XLogP2.14
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
ethyl 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111382880
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
N-tert-butyl-2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385297
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
N-tert-butyl-2-[[N'-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111384400
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide (CID 111383602) is 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is BYMVFOVYWORYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-7-22-20(24-15-18(27)25-21(4,5)6)23-14-16-10-12-17(13-11-16)19(28)26(8-2)9-3/h10-13H,7-9,14-15H2,1-6H3,(H,25,27)(H2,22,23,24).
What are the key properties of 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide?
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 389.54 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111383602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).