4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide

C22H29N5O2 — CID 55589473

IUPAC4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-20-6-4-19(5-7-20)25-12-14-27(15-13-25)22(28)24-17-18-8-9-23-21(16-18)26-10-2-3-11-26/h4-9,16H,2-3,10-15,17H2,1H3,(H,24,28)
InChIKeyVHUJKHXFADNSEQ-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.72
Rot. Bonds5

About 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide

4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide (PubChem CID 55589473) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
PubChem CID55589473
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-20-6-4-19(5-7-20)25-12-14-27(15-13-25)22(28)24-17-18-8-9-23-21(16-18)26-10-2-3-11-26/h4-9,16H,2-3,10-15,17H2,1H3,(H,24,28)
InChIKeyVHUJKHXFADNSEQ-UHFFFAOYSA-N
XLogP2.72
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
4-[[[4-(4-methoxy-2-pyridinyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019557
4-(3-methoxyphenyl)-N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111291287
4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 108989094
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762016
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
CID 53186007
4-N,4-N-dimethyl-1-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1,4-dicarboxamide
CID 87003345
methyl 4-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoyl]morpholine-2-carboxylate
CID 136523588
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
4-(4-methylbenzoyl)-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 55913038
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 113110019

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide (CID 55589473) is 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide is COc1ccc(N2CCN(C(=O)NCc3ccnc(N4CCCC4)c3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide?
The InChIKey is VHUJKHXFADNSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-20-6-4-19(5-7-20)25-12-14-27(15-13-25)22(28)24-17-18-8-9-23-21(16-18)26-10-2-3-11-26/h4-9,16H,2-3,10-15,17H2,1H3,(H,24,28).
What are the key properties of 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide?
4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55589473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).