N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C18H21N5O4 — CID 17149211

IUPACN-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N5O4/c1-27-17-11-15(23(25)26)4-5-16(17)20-18(24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24)
InChIKeyGYNQMOIQXMBPAY-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.35
Rot. Bonds5

About N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide

N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 17149211) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID17149211
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC NameN-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N5O4/c1-27-17-11-15(23(25)26)4-5-16(17)20-18(24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24)
InChIKeyGYNQMOIQXMBPAY-UHFFFAOYSA-N
XLogP2.35
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108542
N-(5-chloro-2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108510
4-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 17148609
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
4-(3,4-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)piperazine-1-carboxamide
CID 2956761
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
(2R,6R)-N-(2-methoxy-4-nitrophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 7477454
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(2-methoxyphenyl)-2-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55493114

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 17149211) is N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is GYNQMOIQXMBPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-27-17-11-15(23(25)26)4-5-16(17)20-18(24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3,(H,20,24).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 17149211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).