1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine

C21H37N5O3 — CID 111761227

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCOC
InChIInChI=1S/C21H37N5O3/c1-5-25(6-2)15-7-9-18(3)24-21(22-14-8-16-29-4)23-17-19-10-12-20(13-11-19)26(27)28/h10-13,18H,5-9,14-17H2,1-4H3,(H2,22,23,24)
InChIKeySLMCSNRXXVLNJD-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.18
Rot. Bonds14

About 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111761227) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111761227
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCOC
InChIInChI=1S/C21H37N5O3/c1-5-25(6-2)15-7-9-18(3)24-21(22-14-8-16-29-4)23-17-19-10-12-20(13-11-19)26(27)28/h10-13,18H,5-9,14-17H2,1-4H3,(H2,22,23,24)
InChIKeySLMCSNRXXVLNJD-UHFFFAOYSA-N
XLogP3.18
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885716
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-[5-(diethylamino)pentan-2-yl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111537496
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
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-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720
1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111764887
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111761227) is 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine is CCN(CC)CCCC(C)N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCCCOC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is SLMCSNRXXVLNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-5-25(6-2)15-7-9-18(3)24-21(22-14-8-16-29-4)23-17-19-10-12-20(13-11-19)26(27)28/h10-13,18H,5-9,14-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 407.56 g/mol, XLogP of 3.18, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111761227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).