N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

C32H40N4O3 — CID 70206920

IUPACN-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESNc1c(Cc2ccc(OCCN3CCCC3)cc2)cccc1NC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C32H40N4O3/c33-31-27(24-25-8-12-28(13-9-25)38-22-20-35-16-1-2-17-35)6-5-7-30(31)34-32(37)26-10-14-29(15-11-26)39-23-21-36-18-3-4-19-36/h5-15H,1-4,16-24,33H2,(H,34,37)
InChIKeyIBPJQQNVGWPRFA-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.06
Rot. Bonds12

About N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 70206920) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID70206920
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC NameN-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESNc1c(Cc2ccc(OCCN3CCCC3)cc2)cccc1NC(=O)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C32H40N4O3/c33-31-27(24-25-8-12-28(13-9-25)38-22-20-35-16-1-2-17-35)6-5-7-30(31)34-32(37)26-10-14-29(15-11-26)39-23-21-36-18-3-4-19-36/h5-15H,1-4,16-24,33H2,(H,34,37)
InChIKeyIBPJQQNVGWPRFA-UHFFFAOYSA-N
XLogP5.06
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-aminoethyl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 166090227
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 68734696
N-(5-fluoro-2-iodophenyl)-4-(2-piperidin-1-ylethoxy)benzamide
CID 166090288
4-(2-piperidin-1-ylethoxy)-N-[2-(thian-3-yl)phenyl]benzamide
CID 159304007
N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 68733651
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
N-[2-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 139434898
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
N-[2-(4,5-dichloro-1H-pyrazol-3-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 139434958

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 70206920) is N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is Nc1c(Cc2ccc(OCCN3CCCC3)cc2)cccc1NC(=O)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is IBPJQQNVGWPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c33-31-27(24-25-8-12-28(13-9-25)38-22-20-35-16-1-2-17-35)6-5-7-30(31)34-32(37)26-10-14-29(15-11-26)39-23-21-36-18-3-4-19-36/h5-15H,1-4,16-24,33H2,(H,34,37).
What are the key properties of N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 528.70 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 70206920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).