4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide

C23H29N5O3 — CID 166183666

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccnc1N1CCCC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H29N5O3/c29-23(25-19-4-3-7-24-22(19)27-8-1-2-9-27)28-12-10-26(11-13-28)17-18-5-6-20-21(16-18)31-15-14-30-20/h3-7,16H,1-2,8-15,17H2,(H,25,29)
InChIKeyDVZRZYHXDXVNGG-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.80
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 166183666) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID166183666
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1cccnc1N1CCCC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H29N5O3/c29-23(25-19-4-3-7-24-22(19)27-8-1-2-9-27)28-12-10-26(11-13-28)17-18-5-6-20-21(16-18)31-15-14-30-20/h3-7,16H,1-2,8-15,17H2,(H,25,29)
InChIKeyDVZRZYHXDXVNGG-UHFFFAOYSA-N
XLogP2.80
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
2-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-yl-3-pyridinyl)acetamide
CID 75405128
4-(furan-2-carbonyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 136577040
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
4-methyl-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxamide
CID 47041032
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-oxo-4H-1,4-benzoxazin-5-yl)piperazine-1-carboxamide
CID 166400937
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide (CID 166183666) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide is O=C(Nc1cccnc1N1CCCC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is DVZRZYHXDXVNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c29-23(25-19-4-3-7-24-22(19)27-8-1-2-9-27)28-12-10-26(11-13-28)17-18-5-6-20-21(16-18)31-15-14-30-20/h3-7,16H,1-2,8-15,17H2,(H,25,29).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 166183666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).