4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

C22H39N5O — CID 110997589

IUPAC4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NC(C)CCCN(CC)CC)cc1
InChIInChI=1S/C22H39N5O/c1-6-23-21(28)20-14-12-19(13-15-20)17-25-22(24-7-2)26-18(5)11-10-16-27(8-3)9-4/h12-15,18H,6-11,16-17H2,1-5H3,(H,23,28)(H2,24,25,26)
InChIKeyRPASPXNSBYPCGU-UHFFFAOYSA-N
MW389.59 g/mol
LogP3.00
Rot. Bonds12

About 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 110997589) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID110997589
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(C/N=C(\NCC)NC(C)CCCN(CC)CC)cc1
InChIInChI=1S/C22H39N5O/c1-6-23-21(28)20-14-12-19(13-15-20)17-25-22(24-7-2)26-18(5)11-10-16-27(8-3)9-4/h12-15,18H,6-11,16-17H2,1-5H3,(H,23,28)(H2,24,25,26)
InChIKeyRPASPXNSBYPCGU-UHFFFAOYSA-N
XLogP3.00
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 53.00
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

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110999375
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
N-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110998169
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110997596
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110999341
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720

Frequently Asked Questions

What is the IUPAC name of 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 110997589) is 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(C/N=C(\NCC)NC(C)CCCN(CC)CC)cc1.
What is the InChIKey of 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is RPASPXNSBYPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-6-23-21(28)20-14-12-19(13-15-20)17-25-22(24-7-2)26-18(5)11-10-16-27(8-3)9-4/h12-15,18H,6-11,16-17H2,1-5H3,(H,23,28)(H2,24,25,26).
What are the key properties of 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 389.59 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 110997589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).