2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide

C34H31N3O3 — CID 4028565

IUPAC2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)C1CC1c1ccccc1
InChIInChI=1S/C34H31N3O3/c38-33(29-22-28(29)23-8-2-1-3-9-23)35-24-14-16-25(17-15-24)36-18-20-37(21-19-36)34(39)32-26-10-4-6-12-30(26)40-31-13-7-5-11-27(31)32/h1-17,28-29,32H,18-22H2,(H,35,38)
InChIKeyNSDIUOODNXQTPA-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.02
Rot. Bonds5

About 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide

2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide (PubChem CID 4028565) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
PubChem CID4028565
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)C1CC1c1ccccc1
InChIInChI=1S/C34H31N3O3/c38-33(29-22-28(29)23-8-2-1-3-9-23)35-24-14-16-25(17-15-24)36-18-20-37(21-19-36)34(39)32-26-10-4-6-12-30(26)40-31-13-7-5-11-27(31)32/h1-17,28-29,32H,18-22H2,(H,35,38)
InChIKeyNSDIUOODNXQTPA-UHFFFAOYSA-N
XLogP6.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
1-(1-adamantyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 3494110
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 110627179
cis-(1R,2S)-2-phenyl-N-[4-[4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]cyclopropane-1-carboxamide
CID 93010782
cis-(1R,2S)-N-(4-acetamidophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7071046
2-phenyl-N-(4-phenyldiazenylphenyl)cyclopropane-1-carboxamide
CID 631039
2-phenyl-N-(4-pyrazol-1-ylphenyl)cyclopropane-1-carboxamide
CID 45154230

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide (CID 4028565) is 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)C1CC1c1ccccc1.
What is the InChIKey of 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is NSDIUOODNXQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c38-33(29-22-28(29)23-8-2-1-3-9-23)35-24-14-16-25(17-15-24)36-18-20-37(21-19-36)34(39)32-26-10-4-6-12-30(26)40-31-13-7-5-11-27(31)32/h1-17,28-29,32H,18-22H2,(H,35,38).
What are the key properties of 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide?
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 4028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).