1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C23H42N6O — CID 110999375

IUPAC1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C23H42N6O/c1-7-24-22(27-19(6)11-10-16-29(8-2)9-3)25-17-20-12-14-21(15-13-20)28-23(30)26-18(4)5/h12-15,18-19H,7-11,16-17H2,1-6H3,(H2,24,25,27)(H2,26,28,30)
InChIKeyNRFAKHMZTMFJRI-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.78
Rot. Bonds12

About 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 110999375) has the molecular formula C23H42N6O and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID110999375
Molecular FormulaC23H42N6O
Molecular Weight418.63 g/mol
Exact Mass418.34
IUPAC Name1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C23H42N6O/c1-7-24-22(27-19(6)11-10-16-29(8-2)9-3)25-17-20-12-14-21(15-13-20)28-23(30)26-18(4)5/h12-15,18-19H,7-11,16-17H2,1-6H3,(H2,24,25,27)(H2,26,28,30)
InChIKeyNRFAKHMZTMFJRI-UHFFFAOYSA-N
XLogP3.78
TPSA80.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.78
H-Bond Donors ≤ 54
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

4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
N-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 110998169
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110999341
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
N-[4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111124938
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 110999375) is 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is NRFAKHMZTMFJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6O/c1-7-24-22(27-19(6)11-10-16-29(8-2)9-3)25-17-20-12-14-21(15-13-20)28-23(30)26-18(4)5/h12-15,18-19H,7-11,16-17H2,1-6H3,(H2,24,25,27)(H2,26,28,30).
What are the key properties of 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 418.63 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 110999375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).