N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide

C20H29N3O4 — CID 90922855

IUPACN-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide
SMILESO=CNN(C(=O)C1CCOCC1)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C20H29N3O4/c24-16-21-23(20(25)17-8-14-26-15-9-17)18-4-6-19(7-5-18)27-13-3-12-22-10-1-2-11-22/h4-7,16-17H,1-3,8-15H2,(H,21,24)
InChIKeyTZODQBSITJZEIY-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.97
Rot. Bonds9

About N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide

N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide (PubChem CID 90922855) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide.

Molecular Properties

Compound NameN-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide
PubChem CID90922855
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide
SMILESO=CNN(C(=O)C1CCOCC1)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C20H29N3O4/c24-16-21-23(20(25)17-8-14-26-15-9-17)18-4-6-19(7-5-18)27-13-3-12-22-10-1-2-11-22/h4-7,16-17H,1-3,8-15H2,(H,21,24)
InChIKeyTZODQBSITJZEIY-UHFFFAOYSA-N
XLogP1.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidine-4-carbaldehyde
CID 87150007
N-cyclopentyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68577879
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
N,N-dimethyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68575652
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
[2-(3-morpholin-4-ylpropoxy)phenyl]-(oxan-4-yl)methanone
CID 137338787
2-[4-(3-morpholin-4-ylpropoxy)phenyl]acetic acid
CID 22241707
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
N-(dimethylaminomethylidene)-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 68578480
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071

Frequently Asked Questions

What is the IUPAC name of N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide?
The IUPAC name of N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide (CID 90922855) is N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide.
What is the SMILES notation for N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide?
The canonical SMILES for N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide is O=CNN(C(=O)C1CCOCC1)c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide?
The InChIKey is TZODQBSITJZEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-16-21-23(20(25)17-8-14-26-15-9-17)18-4-6-19(7-5-18)27-13-3-12-22-10-1-2-11-22/h4-7,16-17H,1-3,8-15H2,(H,21,24).
What are the key properties of N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide?
N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide has a molecular weight of 375.47 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(oxane-4-carbonyl)-4-(3-pyrrolidin-1-ylpropoxy)anilino]formamide is sourced from PubChem (CID 90922855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).