[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid

C19H29N5O4 — CID 174219760

IUPAC[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C19H29N5O4/c25-19(26)20-15-16-5-7-21(8-6-16)9-10-22-11-13-23(14-12-22)17-1-3-18(4-2-17)24(27)28/h1-4,16,20H,5-15H2,(H,25,26)
InChIKeyUAUHAKQUWRZSHW-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.70
Rot. Bonds7

About [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid

[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid (PubChem CID 174219760) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
PubChem CID174219760
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C19H29N5O4/c25-19(26)20-15-16-5-7-21(8-6-16)9-10-22-11-13-23(14-12-22)17-1-3-18(4-2-17)24(27)28/h1-4,16,20H,5-15H2,(H,25,26)
InChIKeyUAUHAKQUWRZSHW-UHFFFAOYSA-N
XLogP1.70
TPSA102.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
2-(4-nitrophenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 121108772
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68755234
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid (CID 174219760) is [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid is O=C(O)NCC1CCN(CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid?
The InChIKey is UAUHAKQUWRZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c25-19(26)20-15-16-5-7-21(8-6-16)9-10-22-11-13-23(14-12-22)17-1-3-18(4-2-17)24(27)28/h1-4,16,20H,5-15H2,(H,25,26).
What are the key properties of [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid?
[1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid has a molecular weight of 391.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 174219760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).