N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide

C22H39N5O — CID 110998809

IUPACN-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C22H39N5O/c1-5-23-22(26-19(4)12-11-17-27(6-2)7-3)24-16-15-21(28)25-18-20-13-9-8-10-14-20/h8-10,13-14,19H,5-7,11-12,15-18H2,1-4H3,(H,25,28)(H2,23,24,26)
InChIKeyMYASRPYXJODGBY-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.76
Rot. Bonds13

About N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide

N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide (PubChem CID 110998809) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide
PubChem CID110998809
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC NameN-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C22H39N5O/c1-5-23-22(26-19(4)12-11-17-27(6-2)7-3)24-16-15-21(28)25-18-20-13-9-8-10-14-20/h8-10,13-14,19H,5-7,11-12,15-18H2,1-4H3,(H,25,28)(H2,23,24,26)
InChIKeyMYASRPYXJODGBY-UHFFFAOYSA-N
XLogP2.76
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.76
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

N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110999019
2-chloro-N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]benzamide
CID 110999053
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
N-[2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 110998526
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(quinolin-4-ylmethyl)guanidine
CID 111968201
methyl 7-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 110999846
2-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 110999539
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[5-(diethylamino)pentan-2-yl]-2-[2-(diethylsulfamoyl)ethyl]-3-ethylguanidine
CID 111759731
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111791099

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide?
The IUPAC name of N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide (CID 110998809) is N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NCc1ccccc1)NC(C)CCCN(CC)CC.
What is the InChIKey of N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide?
The InChIKey is MYASRPYXJODGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-5-23-22(26-19(4)12-11-17-27(6-2)7-3)24-16-15-21(28)25-18-20-13-9-8-10-14-20/h8-10,13-14,19H,5-7,11-12,15-18H2,1-4H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide?
N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide has a molecular weight of 389.59 g/mol, XLogP of 2.76, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]propanamide is sourced from PubChem (CID 110998809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).