2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide

C21H36ClN5O — CID 110999053

IUPAC2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H36ClN5O/c1-5-23-21(26-17(4)11-10-16-27(6-2)7-3)25-15-14-24-20(28)18-12-8-9-13-19(18)22/h8-9,12-13,17H,5-7,10-11,14-16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyKLMHMZWEONBWSI-UHFFFAOYSA-N
MW410.01 g/mol
LogP3.14
Rot. Bonds12

About 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide

2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide (PubChem CID 110999053) has the molecular formula C21H36ClN5O and a molecular weight of 410.01 g/mol. Its IUPAC name is 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
PubChem CID110999053
Molecular FormulaC21H36ClN5O
Molecular Weight410.01 g/mol
Exact Mass409.26
IUPAC Name2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H36ClN5O/c1-5-23-21(26-17(4)11-10-16-27(6-2)7-3)25-15-14-24-20(28)18-12-8-9-13-19(18)22/h8-9,12-13,17H,5-7,10-11,14-16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyKLMHMZWEONBWSI-UHFFFAOYSA-N
XLogP3.14
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.01
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-chloro-N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]benzamide
CID 111123905
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110999019
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 110946152
N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide
CID 110998809
N-[3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111771444
N-[2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111235368
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 110999469
2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111652902
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide (CID 110999053) is 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide is CCN/C(=N\CCNC(=O)c1ccccc1Cl)NC(C)CCCN(CC)CC.
What is the InChIKey of 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide?
The InChIKey is KLMHMZWEONBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClN5O/c1-5-23-21(26-17(4)11-10-16-27(6-2)7-3)25-15-14-24-20(28)18-12-8-9-13-19(18)22/h8-9,12-13,17H,5-7,10-11,14-16H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide?
2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide has a molecular weight of 410.01 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 110999053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).